Index

$2e-ints´_shell_statistics

Keywords for Parallel Runs | Keywords for Parallel Runs

$2e-ints_shell_statistics

Keywords for Parallel Runs | Keywords for Parallel Runs

$actual step

Other Features and Known

$alpha shells

Stability Analysis | UHF | UHF

$anadens

Visualization of densities

$atoms

Description of the commands | Keywords for System Specification | Keywords for System Specification | RI | RI-JK | General keywords | RIMP2: Essential Keywords

$barrier

Keywords for Module Frog

$basis

Description of the commands | Optimization of General Coordinates | Optimization of Basis Sets | Optimization of Basis Sets | Simultaneous Optimization of Basis | General Keywords | RELAX Output Data Groups

$beta shells

Stability Analysis | UHF | UHF

$boys

Keywords for Module MOLOCH

$c1algorithm

RIMP2: Essential Keywords

$cbas

Prerequisites | Rimp2 Calculations | Rimp2 Calculations | Prerequisites | Prerequisites | RIMP2: Essential Keywords | Keywords for Module RICC2 | Keywords for Module RICC2

$cbasopt

RIMP2: Essential Keywords

$cdspectrum

Vertical Excitation and CD | general keywords

$cgrad

Keywords for Module RICC2 | Keywords for Module RICC2

$closed shells

Description of Commands | Description of Commands | RHF | Keywords for Modules DSCF | RHF/ROHF | UHF

$constraints

Keywords for Module Frog | Keywords for Module Frog

$coord

Main Geometry Menu | Main Geometry Menu | Main Geometry Menu | Optimization of General Coordinates | Optimization of General Coordinates | Structure Optimizations Using Internal | Structure Optimization in Cartesian | Simultaneous Optimization of Basis | Optimization of Structure and | Visualization of Molecular Geometry | General Keywords | Keywords for Module UFF | Input Data Blocks Needed | UFF Output Data Blocks | RELAX Output Data Groups

$coordinateupdate

Optimization of General Coordinates | Keywords for Module RELAX

dqmax

Keywords for Module RELAX

interpolate

Keywords for Module RELAX

statistics

Keywords for Module RELAX

$corrgrad

Input Data Blocks Needed

$cosmo

Keywords for COSMO | Keywords for COSMO | Keywords for COSMO | Keywords for COSMO | COSMO in Numerical Frequency

allocate_nps

Keywords for COSMO

ampran

Keywords for COSMO

cavity

Keywords for COSMO

closed

Keywords for COSMO

open

Keywords for COSMO

disex

Keywords for COSMO

epsilon

Keywords for COSMO

nppa

Keywords for COSMO

nspa

Keywords for COSMO

phsran

Keywords for COSMO

routf

Keywords for COSMO

rsolv

Keywords for COSMO

use_old_amat

Keywords for COSMO

$cosmo_atoms

Keywords for COSMO | Keywords for COSMO | Keywords for COSMO

$csconv

Keywords for Module MPSHIFT

$csconvatom

Keywords for Module MPSHIFT

$csmp2

How to Perform a | Keywords for Module MPSHIFT

$current

Keywords for Module Frog

$denconv

Energy and Gradient Calculations | Prerequisites | Rimp2 Calculations | Mpgrad Calculations | Preliminaries | Prerequisites | Prerequisites | Keywords for Modules DSCF | ESCF calculations | Keywords for Module RICC2

$dft

Energy and Gradient Calculations | Integral direct algorithm. | Prerequisites | Keywords for Modules DSCF | DFT | LHF | Keywords for Modules GRAD | General keywords

batchsize

Keywords for Modules DSCF

functional

Keywords for Modules DSCF

debug

Keywords for Modules DSCF

dgrenze

Keywords for Modules DSCF

diffuse

Keywords for Modules DSCF

fgrenze

Keywords for Modules DSCF

fullshell

Keywords for Modules DSCF

functional

DFT

gridordering

Keywords for Modules DSCF

gridsize

Keywords for Modules DSCF | DFT

gridtype

Keywords for Modules DSCF

nkk

Keywords for Modules DSCF

nphi

Keywords for Modules DSCF

ntheta

Keywords for Modules DSCF

old_RbCs_xi

Keywords for Modules DSCF

qgrenze

Keywords for Modules DSCF

radsize

Keywords for Modules DSCF

reference

Keywords for Modules DSCF

rhostart

Keywords for Modules DSCF

rhostop

Keywords for Modules DSCF

sgrenze

Keywords for Modules DSCF

symblock1

Keywords for Modules DSCF

symblock2

Keywords for Modules DSCF

test-integ

Keywords for Modules DSCF | LHF

weight derivatives

Keywords for Modules DSCF

$drvopt

Menu drv | Keywords for Modules GRAD | General keywords

basis on

Optimization of Basis Sets

$drvopts

Analysis of Normal Modes

$drvtol

Menu drv

$ecp

Other features. | General Keywords

$egrad

Optimization of General Coordinates | Optimization of Basis Sets | Simultaneous Optimization of Basis | Keywords for Module RICC2 | Input Data Blocks Needed | Other Input/Output data used

$electrostatic field

Other features. | Keywords for Modules DSCF | Keywords for Modules DSCF

$end

Main Geometry Menu | General Keywords

$energy

Excited State Geometry Optimizations | General Keywords | Keywords for Module RICC2 | Keywords for Module RICC2

$escfiterlimit

general keywords

$esp_fit

Keywords for wave function

$excitations

Prerequisites | How To Perform a | Running excitation energy calculations: | Excited State Properties, Gradients | Transition Moments | Keywords for Module RICC2 | Keywords for Module RICC2 | Keywords for Module RICC2

bothsides

Keywords for Module RICC2

conv

Keywords for Module RICC2

exprop

Excited State Properties, Gradients | Keywords for Module RICC2

irrep

Keywords for Module RICC2

leftopt

Keywords for Module RICC2

preopt

Keywords for Module RICC2

spectrum

Transition Moments | Keywords for Module RICC2

thrdiis

Keywords for Module RICC2

xgrad

Keywords for Module RICC2

$exopt

Excited State Geometry Optimizations | Excited State Force Constant | Keywords for Module EGRAD

$fermi

SCF options | Keywords for Modules DSCF

hlcrt

Keywords for Modules DSCF

stop

Keywords for Modules DSCF

tmend

Keywords for Modules DSCF

tmfac

Keywords for Modules DSCF

tmstrt

Keywords for Modules DSCF

$firstorder

Keywords for Modules DSCF

$fldopt

Other features. | Keywords for Modules DSCF | Keywords for Modules DSCF

1st derivative

Keywords for Modules DSCF

2nd derivative

Keywords for Modules DSCF

edelt

Keywords for Modules DSCF

fields

Keywords for Modules DSCF

geofield

Keywords for Modules DSCF

$forceapprox

Definition of Internal Coordinates | Structure Optimizations Using Internal | Structure Optimization in Cartesian | Structure Optimization in Cartesian | Optimization of Basis Sets | Simultaneous Optimization of Basis | Optimization of Structure and | Conversion of Cartesian Coordinates, | Initialization of Force Constant | General Keywords | Keywords for Module RELAX | Keywords for Module RELAX | Input Data Blocks Needed | Input Data Blocks Needed | Input Data Blocks Needed | RELAX Output Data Groups

format

Input Data Blocks Needed

$forceconv

General keywords | General keywords

$forceinit

The Geometry Main Menu | Keywords for Module RELAX | Keywords for Module RELAX | Input Data Blocks Needed

diag

Keywords for Module RELAX

carthess

Keywords for Module RELAX

default

Keywords for Module RELAX

individual

Keywords for Module RELAX

off

Structure Optimizations Using Internal | Keywords for Module RELAX

on

The Geometry Main Menu | Structure Optimizations Using Internal | Initialization of Force Constant | Keywords for Module RELAX | Input Data Blocks Needed

carthess

The Geometry Main Menu | Initialization of Force Constant | Input Data Blocks Needed

diag

Initialization of Force Constant

$forceiterlimit

General keywords | General keywords

$forcestatic

RELAX Output Data Groups

$forceupdate

Structure Optimizations Using Internal | Keywords for Module RELAX | RELAX Output Data Groups

ahlrichs

Keywords for Module RELAX

indgeo

Keywords for Module RELAX

maxgeo

Keywords for Module RELAX

numgeo

Keywords for Module RELAX

allow

Keywords for Module RELAX

bfgs

Keywords for Module RELAX

damping

Keywords for Module RELAX

dfp

Keywords for Module RELAX

dfp-bfgs

Keywords for Module RELAX

diagonal

Keywords for Module RELAX

ms

Keywords for Module RELAX

offdamp

Keywords for Module RELAX

offreset

Keywords for Module RELAX

pulay

Keywords for Module RELAX | RELAX Output Data Groups

fail

Keywords for Module RELAX

maxpul

Keywords for Module RELAX

minpul

Keywords for Module RELAX

modus

Keywords for Module RELAX

numpul

Keywords for Module RELAX

reseig

Keywords for Module RELAX

scale

Keywords for Module RELAX

schlegel

Keywords for Module RELAX

thrbig

Keywords for Module RELAX

threig

Keywords for Module RELAX

$freeze

Prerequisites | Rimp2 Calculations | Rimp2 Calculations | Mpgrad Calculations | Other features. | Prerequisites | Prerequisites | Keywords Valid for Both | RIMP2: Essential Keywords | Keywords for Module RICC2

$gdiishistory

Keywords for Module RELAX

$global

Optimization of General Coordinates | Optimization of Structure and | Keywords for Module RELAX | RELAX Output Data Groups

$globgrad

Optimization of General Coordinates | Optimization of General Coordinates | Optimization of Structure and | Input Data Blocks Needed

$grad

Optimization of General Coordinates | Optimization of General Coordinates | Structure Optimizations Using Internal | Structure Optimization in Cartesian | Simultaneous Optimization of Basis | Optimization of Structure and | Visualization of Molecular Geometry | General Keywords | Keywords for Module RICC2 | Keywords for Module RICC2 | Input Data Blocks Needed | Other Input/Output data used

$grad_send_dens

Keywords for Parallel Runs

$grid

Option plot | Option plot | Keywords for Module MOLOCH

$h0hessian

Hessian matrix

$hessian

Menu drv | Optimization of General Coordinates | Conversion of Cartesian Coordinates, | Initialization of Force Constant | General keywords | General keywords | Keywords for Module RELAX

$hessian (projected)

Menu drv | Input Data Blocks Needed

$incore

Keywords for Modules DSCF

$intdef

Main Geometry Menu | Main Geometry Menu | Definition of Internal Coordinates | Definition of Internal Coordinates | Structure Optimizations Using Internal | Structure Optimizations Using Internal | Analysis of Normal Modes | General Keywords | Keywords for Module RELAX | Keywords for Module RELAX | Keywords for Module RELAX | Input Data Blocks Needed

$interconversion

Purpose | Keywords for Module RELAX

maxiter

Keywords for Module RELAX

on

Definition of Internal Coordinates | Keywords for Module RELAX

qconv

Keywords for Module RELAX

$intsdebug

Keywords for Modules DSCF

$ironly

General keywords

$isopts

General keywords

$isosub

General keywords | General keywords | General keywords

$jbas

Prerequisites | General Keywords | RI

$jkbas

Prerequisites | RI-JK

$ke_control

Keywords for Module Frog | Keywords for Module Frog | Keywords for Module Frog

$last excitation energy change

Excited State Geometry Optimizations

$last MP2 energy change

Keywords for Module RELAX

$last SCF energy change

Keywords for Module RELAX

$last step

relax

General Keywords

$les

Hessian matrix | Prerequisites | General keywords | General keywords

all

General keywords

$lesiterlimit

General keywords

$lhf

How to do LHF | How to do LHF

$localize

Generation of localized MOs: | Keywords for wave function | Keywords for wave function

mo

Keywords for wave function

sweeps

Keywords for wave function

thrcont

Keywords for wave function

$lock off

General Keywords

$loewdin

Keywords for Module MOLOCH

$log

Keywords for Module Frog

$log_history

Keywords for Module Frog | Keywords for Module Frog | Keywords for Module Frog

$m-matrix

The m-Matrix | Keywords for Module RELAX

$mao

Keywords for Module MOLOCH

$marij

Prerequisites | MARI-J | MARI-J

extmax

MARI-J | MARI-J

lmaxmom

MARI-J | MARI-J

nbinmax

MARI-J | MARI-J

precision

MARI-J | MARI-J

thrmom

MARI-J | MARI-J

wsindex

MARI-J | MARI-J

$maxcor

2nd analytical derivatives | Prerequisites | Rimp2 Calculations | Rimp2 Calculations | Prerequisites | Prerequisites | Prerequisites | General keywords | Keywords Valid for Both | Keywords Valid for Both | MPGRAD: Essential Keywords | RIMP2: Essential Keywords | Keywords for Module RICC2 | Keywords for Module RICC2 | Keywords for Module RICC2 | Keywords for Module RICC2

$maximum norm of

basis set gradient

RELAX Output Data Groups

cartesian gradient

RELAX Output Data Groups

internal gradient

RELAX Output Data Groups

$md_action

Keywords for Module Frog | Keywords for Module Frog | Keywords for Module Frog | Keywords for Module Frog

$md_status

Keywords for Module Frog | Keywords for Module Frog

$mo output format

Keywords for Modules DSCF | Keywords for Modules DSCF

$mo-diagram

Keywords for Modules DSCF

$mointunit

Prerequisites | Mpgrad Calculations | How to Perform a | MPGRAD: Essential Keywords | Keywords for Module MPSHIFT

$moments

Keywords for Module MOLOCH | Keywords for wave function

$moprint

Keywords for Modules DSCF

$mp2energy

Energy and Gradient Calculations | Prerequisites | Keywords Valid for Both | RIMP2: Essential Keywords

$mp2energy SCS

Keywords Valid for Both

$mp2occ

Comments on Output | RIMP2: Essential Keywords

$mp2pair

MPGRAD: Optional Keywords

$mulliken

Keywords for Module MOLOCH

$mvd

Relativistic corrections: | Keywords for wave function

$natoms

Keywords for Module Frog

$natural orbital

occupation

General Keywords

$natural orbitals

General Keywords | Keywords for Modules DSCF | Keywords for Modules DSCF

occupation

Keywords for Modules DSCF

$newcoord

Calculation of Vibrational Frequencies

$nmr

How to Perform a

dft

How to Perform a

mp2

How to Perform a

rhf

How to Perform a

shielding constants

How to Perform a

$nomw

Hessian matrix | General keywords

$noproj

General keywords

$nosalc

General keywords

$nprhessian

General keywords

$nprvibrational normal modes

General keywords

$nprvibrational spectrum

General keywords

$nsteps

Keywords for Module Frog

$numprocs

Keywords for Parallel Runs | Keywords for Parallel Runs | Keywords for Parallel Runs

$oldgrad

Other Input/Output data used

$open shells

Description of Commands | Description of Commands | RHF | RHF/ROHF

$operating system

General Keywords

$optimize

Purpose | Optimization of General Coordinates | Optimization of General Coordinates | Analysis of Normal Modes | Keywords for Module RELAX

basis

Optimization of General Coordinates | Keywords for Module RELAX

logarithm

Keywords for Module RELAX

scale

Keywords for Module RELAX

cartesian

Optimization of General Coordinates | Keywords for Module RELAX

global

Optimization of General Coordinates | Keywords for Module RELAX

internal

Optimization of General Coordinates | Definition of Internal Coordinates | Keywords for Module RELAX | Keywords for Module RELAX

redundant

Optimization of General Coordinates | Keywords for Module RELAX

$paboon

Keywords for Module MOLOCH

$parallel_parameters

Keywords for Parallel Runs | Keywords for Parallel Runs

$parallel_platform

Keywords for Parallel Runs

$pardft

Keywords for Parallel Runs

$path

General Keywords

$point_charges

Other features. | Keywords for Modules DSCF

$points

Option potential | Option potential | Option potential | Option plot | Keywords for Module MOLOCH

$pointval

Visualization of densities | Calculation of data on | Electron densities | Keywords for wave function

dens

Keywords for wave function

fld

Electric fields | Keywords for wave function

fmt

Keywords for wave function

map

Keywords for wave function

plt

Keywords for wave function

vec

Keywords for wave function

xyz

Keywords for wave function

geo

Non-default grids | Keywords for wave function

line

Keywords for wave function

plane

Keywords for wave function

point

Keywords for wave function

integrate

Keywords for wave function

lmo

Molecular orbitals. | Keywords for wave function

mo

Molecular orbitals. | Keywords for wave function

nao

Molecular orbitals.

pot

Electrostatic potentials | Keywords for wave function

$pop

Population analyses: | Keywords for wave function | Keywords for wave function

atoms

Keywords for wave function

dos

Keywords for wave function

lall

Keywords for wave function

mo

Keywords for wave function

netto

Keywords for wave function

overlap

Keywords for wave function

thrpl

Keywords for wave function

$pop nbo

Keywords for wave function

$pople

Keywords for System Specification

$prediag

Keywords for Modules DSCF | Keywords for Modules DSCF

$printlevel

Keywords for Module RICC2 | Keywords for Module RICC2

$properties

Properties | Properties | Keywords for Module MOLOCH

$ramanonly

General keywords

$redund_inp

Keywords for redundant internal

$redundant

Structure Optimizations Using Internal | Analysis of Normal Modes | Keywords for Module RELAX | Input Data Blocks Needed

$response

Prerequisites | Ground State Properties, Gradients | Keywords for Module RICC2 | Keywords for Module RICC2 | Keywords for Module RICC2

conv

Keywords for Module RICC2

fop

Keywords for Module RICC2

gradient

Keywords for Module RICC2

nosemicano

Keywords for Module RICC2

semicano

Keywords for Module RICC2

thrsemi

Keywords for Module RICC2

zconv

Keywords for Module RICC2

$restart

Keywords for Modules DSCF

$restartd

Keywords for Modules DSCF | Keywords for Modules DSCF | Keywords for Modules DSCF

$ricc2

Prerequisites | How To Perform a | Required input data: | Running excitation energy calculations: | Ground State Properties, Gradients | Keywords for Module RICC2 | Keywords for Module RICC2 | Keywords for Module RICC2 | Keywords for Module RICC2

adc(2)

Keywords for Module RICC2

cc2

Keywords for Module RICC2

ccs

Keywords for Module RICC2

cis

Keywords for Module RICC2

cis(d)

Keywords for Module RICC2

cisdinf

Keywords for Module RICC2

conv

Keywords for Module RICC2

fmtprop

Keywords for Module RICC2

geoopt

Ground State Properties, Gradients | Keywords for Module RICC2

hard_restart

Keywords for Module RICC2

iprint

Keywords for Module RICC2

lindep

Keywords for Module RICC2

maxiter

Keywords for Module RICC2

maxred

Keywords for Module RICC2

mp2

Keywords for Module RICC2

mxdiis

Keywords for Module RICC2

nohard_restart

Keywords for Module RICC2

norestart

Keywords for Module RICC2

oconv

Keywords for Module RICC2

restart

Keywords for Module RICC2

$ricore

RI-J calculations | RI-J calculations | RI-J calculations | Hartree-Fock and DFT Calculations | Prerequisites | Integral direct algorithm. | Vertical Excitation and CD | Prerequisites | RI | RI-JK | Keywords for Parallel Runs | Keywords for Parallel Runs

$ricore_slave

Keywords for Parallel Runs

$ridft

Integral direct algorithm. | Vertical Excitation and CD | RI | MARI-J

$rij

RI

$rik

Hartree-Fock and DFT Calculations | RI | RI-JK

$ripop

RI

$rir12

Prerequisites | RI-MP2-R12 Calculations | Keywords for Module RICC2 | Keywords for Module RICC2

local

RI-MP2-R12 Calculations | Keywords for Module RICC2

noinv

RI-MP2-R12 Calculations | Keywords for Module RICC2

pairenergy

Keywords for Module RICC2

r12model

RI-MP2-R12 Calculations | Keywords for Module RICC2

$rohf

RHF/ROHF | RHF/ROHF

$roothaan

RHF | RHF/ROHF | RHF/ROHF

$rpaconv

Simultaneous vector iteration. | ESCF calculations | general keywords

$rpacor

Vertical Excitation and CD | Vertical Excitation and CD | general keywords

$rundimensions

Keywords for Modules DSCF

$scfconv

Energy and Gradient Calculations | Excited states, frequency-dependent properties, | Preliminaries | Keywords for Modules DSCF | Keywords for Modules DSCF | ESCF calculations | Keywords for Module RICC2

settings for

AOFORCE

Prerequisites

NUMFORCE

Prerequisites

$scfdenapproxl

Keywords for Modules DSCF | Keywords for Modules DSCF

$scfdiis

Keywords for Modules DSCF | Keywords for Modules DSCF

$scfdump

Keywords for Modules DSCF | Keywords for Modules DSCF | Keywords for Modules DSCF | Keywords for Modules DSCF

$scfinstab

Hartree-Fock and DFT Calculations | Simultaneous vector iteration. | general keywords

ciss

ESCF calculations

cist

ESCF calculations

dynpol

ESCF calculations

non-real

ESCF calculations

polly

ESCF calculations

rpas

ESCF calculations

rpat

ESCF calculations

singlet

ESCF calculations

triplet

ESCF calculations

ucis

ESCF calculations

urpa

ESCF calculations

$scfintunit

Integral direct algorithm. | Keywords for Modules DSCF | Keywords for Modules DSCF | Keywords for Modules DSCF | Keywords for Modules DSCF | Keywords for Modules DSCF | Keywords for Module RICC2 | Keywords for Module MPSHIFT

file

Keywords for Modules DSCF

size

Keywords for Modules DSCF

unit

Keywords for Modules DSCF

$scfiterinfo

Keywords for Modules DSCF

$scfiterlimit

Keywords for Modules DSCF

$scfmo

Description of Commands | Description of Commands | General Keywords | Keywords for System Specification | Keywords for Modules DSCF | Keywords for Modules DSCF | Keywords for Modules DSCF | Keywords for Modules DSCF | Keywords for Modules DSCF | Keywords for Modules DSCF | UHF | Keywords for Module MPSHIFT

expanded

Keywords for Modules DSCF

file

Keywords for Modules DSCF

format

Keywords for Modules DSCF

none

Description of Commands | Keywords for Modules DSCF

scfconv

Keywords for Modules DSCF

scfdump

Keywords for Modules DSCF

$scfmo none

Description of Commands

$scforbitalorder

Keywords for Modules DSCF

$scforbitalshift

Keywords for Modules DSCF

automatic

Keywords for Modules DSCF

closedshell

Keywords for Modules DSCF

individual

Keywords for Modules DSCF

noautomatic

Keywords for Modules DSCF

$scftol

Keywords for Modules DSCF | Keywords for Modules DSCF | Keywords for Module RICC2 | Keywords for Module MPSHIFT

$scratch

$scratch

files

Keywords for Module MPSHIFT

files

Keywords for Parallel Runs

$scratch files

Keywords for Modules DSCF | Keywords for Module RELAX | Keywords for Parallel Runs

$seed

Keywords for Module Frog

$sharedtmpdir

Parallel RI-MP2 and RI-CC2

$soes

Point group symmetry. | Vertical Excitation and CD | Excited State Geometry Optimizations | Excited State Geometry Optimizations | ESCF calculations | general keywords | Keywords for Module EGRAD | Keywords for Module EGRAD

$spectrum

Vertical Excitation and CD | general keywords

$start vector

generation

Stability Analysis | general keywords

$statistics

Keywords for Modules DSCF | Keywords for Modules DSCF | Keywords for Modules DSCF

dscf

Prerequisites | General Keywords | Keywords for Modules DSCF

dscf parallel

Keywords for Modules DSCF | Keywords for Parallel Runs

grad parallel

Keywords for Parallel Runs

kora

Keywords for Modules DSCF

mpgrad

Mpgrad Calculations | General Keywords | Keywords for Modules DSCF | MPGRAD: Essential Keywords

mpshift

How to Perform a

off

General Keywords | Keywords for Modules DSCF

polly

Keywords for Modules DSCF

$statpt

General Information | General Information | Finding Minima | Keywords for Module STATPT

bfgs

Hessian matrix

hessfreq

Keywords for Module STATPT

hssidiag

Keywords for Module STATPT

itrvec

General Information | Keywords for Module STATPT

keeptmode

Keywords for Module STATPT

powell

Hessian matrix

radmax

Keywords for Module STATPT

radmin

Keywords for Module STATPT

threchange

General Information

thrmax-displ

General Information

thrmaxgrad

General Information

thrrmsdispl

General Information

thrrmsgrad

General Information

tradius

General Information | Keywords for Module STATPT

update

Keywords for Module STATPT

$sum

rules

general keywords

$suspend off

General Keywords

$symmetry

Point group symmetry. | Keywords for System Specification

$thime

Hartree-Fock and DFT Calculations | Prerequisites | Integral direct algorithm. | Keywords for Modules DSCF | Keywords for Modules DSCF | Keywords for Module RICC2 | Keywords for Module MPSHIFT

$thize

Hartree-Fock and DFT Calculations | Prerequisites | Integral direct algorithm. | How to Perform a | Keywords for Modules DSCF | Keywords for Modules DSCF | Keywords for Modules DSCF | Keywords for Module RICC2 | Keywords for Module MPSHIFT

$title

Keywords for System Specification | Keywords for Module Frog

$tmpdir

Parallel RI-MP2 and RI-CC2 | Parallel RI-MP2 and RI-CC2 | Parallel RI-MP2 and RI-CC2 | Parallel RI-MP2 and RI-CC2 | Parallel RI-MP2 and RI-CC2 | RIMP2: Essential Keywords | Keywords for Module RICC2

$tplot

Comments on Output | Comments on Output | RIMP2: Essential Keywords

$traloop

Prerequisites | Mpgrad Calculations | Mpgrad Calculations | How to Perform a | MPGRAD: Essential Keywords | Keywords for Module MPSHIFT | Keywords for Parallel Runs

$trand

Keywords for Module MPSHIFT

$trast

Keywords for Module MPSHIFT

$TURBODIR/uff/parms.in

Input Data Blocks Needed

$turbomole

Keywords for Module Frog

$twoint

Prerequisites

$uff

How to Perform a | Keywords for Module UFF | Keywords for Module UFF

maxcycle

How to Perform a

$uffgradient

Keywords for Module UFF | UFF Output Data Blocks

$uffhessian

Keywords for Module UFF | UFF Output Data Blocks

$ufftopology

Keywords for Module UFF | Input Data Blocks Needed | UFF Output Data Blocks

$uhf

UHF | UHF | UHF | UHF

$uhfmo_alpha

Stability Analysis | General Keywords | Keywords for Modules DSCF | UHF | UHF

$uhfmo_beta

Stability Analysis | General Keywords | Keywords for Modules DSCF | UHF

$userdefined bonds

General Keywords

$vdw_fit

Keywords for Module MOLOCH

$velocity gauge

general keywords

(non)-append mode

Description of the commands

*

Preparing your input file

-fanal

Visualization of densities

-relax

Options

-statpt

Options

.map

Visualization of densities | Keywords for wave function

.sys.data

Main Geometry Menu

&

Preparing your input file

%add_control_commands

Optional Sections

%charge

Optional Sections

%coord

Section %coord

%method

Section %method

basis set choice

Basis set choice

ENRGY

Available Properties

FORCE

Available Properties

GEOMY

Available Properties

GRADI

Available Properties

level of calculation

Possible levels of calculation

properties

Available Properties

run options

Available general run options

general

Available general run options

SCF

Available SCF run options

structure optimization

Available run options for

%scan

Optional Sections

%title

Optional Sections

ACTUAL

Tools

actual step

dscf

General Keywords

ADC(2)

RI-

Keywords for Module RICC2

analysis of normal modes

internal coordinate

Analysis of Normal Modes

AOFORCE

How to Quote Usage | How to Quote Usage | How to Quote Usage | How to Quote Usage | Modules and Their Functionality | Modules and Their Functionality | Tools | Calculation of Molecular Properties | Miscellaneous run options | 2nd analytical derivatives | Menu drv | Initialization of the Hessian | Finding transition states | Optimization of General Coordinates | Conversion of Cartesian Coordinates, | Calculation of Vibrational Frequencies | Prerequisites | Prerequisites | Prerequisites | Limitations | Analysis of Normal Modes | General keywords | Input Data Blocks Needed | Input Data Blocks Needed

keywords

Keywords for Module AOFORCE

B-matrix

Internal Coordinate Menu | Description of commands

BABEL

How to Run TURBOMOLE:

BEND

Tools

Boys localization

Keywords for wave function

bsse_out

Output

bsse_out.initial

Output

BSSEENERGY

Counterpoise-Corrections using the JOBBSSE | Counterpoise-Corrections using the JOBBSSE

CBASOPT

Tools

cc1sd...

Visualization of densities

cc1td-

Visualization of densities

cc1td-cc2-gs-1a1-001

Visualization of densities

cc1td-cc2-xs-3a2-001

Visualization of densities

CC2

Modules and Their Functionality

RI-

Keywords for Module RICC2

CCL0-m-ss-xxx

Ground State Properties, Gradients

CCLE0-s-m-xxx

Running excitation energy calculations:

CCME0-s-m-xxx

Transition Moments

CCNE0-s-m-xxx

Excited State Properties, Gradients

CCRE0-s-m-xxx

Running excitation energy calculations:

CCS

RI-

Keywords for Module RICC2

CGNCE

Tools

CIS

Modules and Their Functionality

RI-

Keywords for Module RICC2

CIS(D)

Modules and Their Functionality

RI-

Keywords for Module RICC2

conjugate gradients

Purpose

control

Modules and Their Functionality | How to Run TURBOMOLE: | How to Run TURBOMOLE: | How to Run TURBOMOLE: | Single Point Calculations: Running | Single Point Calculations: Running | Preparing your input file | control as Input and | Description of the commands | Description of Commands | The General Options Menu | General Information | Comments on Output | RI-MP2-R12 Calculations | Parallel RI-MP2 and RI-CC2 | Parallel RI-MP2 and RI-CC2 | Wavefunction analysis and Molecular

control.initial

Output

converged

Output | Output

CONVGREP

Tools

coord

How to Run TURBOMOLE:

coord.initial

Output

COSMO

Tools | Treatment of Solvation Effects | Treatment of Solvation Effects | Treatment of Solvation Effects | Treatment of Solvation Effects | Numerical Frequency Calculation: | Numerical Frequency Calculation: | Keywords for COSMO | Keywords for COSMO | Keywords for COSMO | Keywords for COSMO | Keywords for COSMO | Keywords for COSMO | Keywords for COSMO | COSMO in MP2 Calculations: | COSMO in MP2 Calculations: | COSMO in Numerical Frequency | COSMO in Numerical Frequency

keywords

Keywords for COSMO

COSMOPREP

Tools | Keywords for COSMO

counterpoise calculation

Description of the commands

CP-corrections

Counterpoise-Corrections using the JOBBSSE

CPHF

Calculation of NMR Shieldings

DEFINE

Modules and Their Functionality | Modules and Their Functionality | Modules and Their Functionality | Modules and Their Functionality | Modules and Their Functionality | Modules and Their Functionality | Tools | Tools | How to Run TURBOMOLE: | How to Run TURBOMOLE: | How to Run TURBOMOLE: | How to Run TURBOMOLE: | How to Run TURBOMOLE: | Single Point Calculations: Running | Energy and Gradient Calculations | Energy and Gradient Calculations | Energy and Gradient Calculations | Implementation | Implementation | Available general run options | Preparing your input file | Preparing your input file | Preparing your input file | Universally Available Display Commands | Specifying Atomic Sets | Specifying Atomic Sets | control as Input and | control as Input and | control as Input and | control as Input and | control as Input and | control as Input and | Recommendation | Recommendation | Recommendation | Main Geometry Menu | Main Geometry Menu | Main Geometry Menu | Main Geometry Menu | Main Geometry Menu | Main Geometry Menu | Main Geometry Menu | Main Geometry Menu | Main Geometry Menu | Internal Coordinate Menu | Specification of available internal | Description of the commands | Description of the commands | Description of the commands | Recommendation | Recommendation | Description of Commands | Description of Commands | Description of Commands | Description of Commands | Orbital Specification Menu | Roothaan Parameters | The General Options Menu | The General Options Menu | The General Options Menu | The General Options Menu | RI-J calculations | Relax Options | General Boundary Conditions for | Definition of External Electrostatic | Definition of External Electrostatic | Properties | Option localization | Option population analyses | Option plot | Option plot | General Information | General Information | Definition of Internal Coordinates | Structure Optimizations Using Internal | Conversion from Internal to | Counterpoise-Corrections using the JOBBSSE | Options | Options | Options | Options | Prerequisites | Prerequisites | Prerequisites | How to Perform a | Rimp2 Calculations | Rimp2 Calculations | How to Perform | How to Perform | Vertical Excitation and CD | Vertical Excitation and CD | Prerequisites | Analysis of Normal Modes | Analysis of Normal Modes | Wavefunction analysis and Molecular | Wavefunction analysis and Molecular | Introduction | General Keywords | General Keywords | General Keywords | RHF | Keywords for Modules DSCF | RHF/ROHF | RI | RI-JK | How to do LHF | ESCF calculations | Keywords for Module RELAX | Introduction

degrees of freedom

Internal Coordinate Menu

dens

Visualization of densities

DIIS

Purpose | Keywords for Module RELAX

DIST

Tools

dos_a+b

Keywords for wave function

dos_a-b

Keywords for wave function

dos_alpha

Keywords for wave function

dos_beta

Keywords for wave function

DSCF

How to Quote Usage | How to Quote Usage | Modules and Their Functionality | Modules and Their Functionality | Modules and Their Functionality | Modules and Their Functionality | Modules and Their Functionality | Modules and Their Functionality | Modules and Their Functionality | Modules and Their Functionality | Installation of TURBOMOLE | Single Point Calculations: Running | Energy and Gradient Calculations | Energy and Gradient Calculations | Energy and Gradient Calculations | Energy and Gradient Calculations | Energy and Gradient Calculations | Setting up the parallel | Starting parallel jobs | Testing the parallel binaries | Description of Commands | Description of Commands | Description of Commands | DFT calculations | Options | Optimization of General Coordinates | Molecular Dynamics Calculations | Options | Hartree-Fock and DFT Calculations | Hartree-Fock and DFT Calculations | Hartree-Fock and DFT Calculations | Hartree-Fock and DFT Calculations | Hartree-Fock and DFT Calculations | Prerequisites | Prerequisites | Prerequisites | How to Perform a | How to Perform a | Background Theory | Exchange-Correlation Functionals Available | Exchange-Correlation Functionals Available | Exchange-Correlation Functionals Available | Mpgrad Calculations | Preliminaries | Preliminaries | Parallel RI-MP2 and RI-CC2 | Parallel RI-MP2 and RI-CC2 | Calculation of NMR Shieldings | Prerequisites | Prerequisites | Wavefunction analysis and Molecular | Wavefunction analysis and Molecular | Relativistic corrections: | Population analyses: | Population analyses: | Calculation of data on | Calculation of data on | General Keywords | General Keywords | Keywords for Modules DSCF | Keywords for Modules DSCF | Keywords for Modules DSCF | Keywords for Modules DSCF | Keywords for Modules DSCF | RI | LHF | How to do LHF | How to do LHF | Keywords for COSMO | COSMO in Numerical Frequency | Keywords for Modules GRAD | Keywords for Module MOLOCH | Keywords for wave function | Keywords for wave function | Keywords for wave function | Keywords for wave function | Keywords for Module MPSHIFT | Keywords for Parallel Runs | Keywords for Parallel Runs | Keywords for Parallel Runs | Keywords for Parallel Runs | Keywords for Parallel Runs | Keywords for Parallel Runs | Keywords for Parallel Runs

keywords

Keywords for Modules DSCF

dscf.out.A_ghostB

Output

dscf.out.dimer

Output

dummy center

Main Geometry Menu

edens

Visualization of densities

EGRAD

How to Quote Usage | Modules and Their Functionality | Modules and Their Functionality | Energy and Gradient Calculations | Options | Optimization of General Coordinates | Functionalities of ESCF and | Functionalities of ESCF and | Implementation | Simultaneous vector iteration. | Point group symmetry. | Other features. | How to Perform | Preliminaries | Excited State Geometry Optimizations | Excited State Geometry Optimizations | Wavefunction analysis and Molecular | Relativistic corrections: | Population analyses: | Calculation of data on | Keywords for Module EGRAD | Input Data Blocks Needed | Keywords for Module MOLOCH | Keywords for wave function | Keywords for wave function | Keywords for wave function

keywords

Keywords for Module EGRAD

EIGER

Tools | Molecular orbitals. | Keywords for wave function

energy

Look at Results

ESCF

How to Quote Usage | How to Quote Usage | How to Quote Usage | How to Quote Usage | How to Quote Usage | Modules and Their Functionality | Energy and Gradient Calculations | Calculation of Molecular Properties | Excited states, frequency-dependent properties, | Functionalities of ESCF and | Functionalities of ESCF and | Implementation | Simultaneous vector iteration. | Point group symmetry. | Other features. | Other features. | How to Perform | Preliminaries | Polarizabilities and Optical Rotations | Polarizabilities and Optical Rotations | Stability Analysis | Vertical Excitation and CD | Vertical Excitation and CD | Excited State Geometry Optimizations | Excited State Force Constant | ESCF calculations | ESCF calculations | ESCF calculations | ESCF calculations | ESCF calculations | Keywords for Module EGRAD | Keywords for Module EGRAD

keywords

Keywords for Module ESCF

extended Hückel calculation

Description of Commands

FINIT

Tools

FREEH

Tools | Calculation of Vibrational Frequencies

FROG

Modules and Their Functionality | Options | Options | Molecular Dynamics Calculations | Molecular Dynamics Calculations | Keywords for Module Frog | Keywords for Module Frog | Keywords for Module Frog | Keywords for Module Frog | Keywords for Module Frog | Keywords for Module Frog | Keywords for Module Frog | Keywords for Module Frog

keywords

Keywords for Module Frog

geometries

excited states

Excited State Properties, Gradients

ground state

Ground State Properties, Gradients

geometry

manipulation of

Manipulating the Geometry

GRAD

Modules and Their Functionality | Modules and Their Functionality | Modules and Their Functionality | Energy and Gradient Calculations | Energy and Gradient Calculations | Energy and Gradient Calculations | Energy and Gradient Calculations | Setting up the parallel | Starting parallel jobs | Testing the parallel binaries | DFT calculations | Debug Options for the | Options | Optimization of General Coordinates | Structure Optimizations Using Internal | Optimization of Basis Sets | Molecular Dynamics Calculations | Options | Hartree-Fock and DFT Calculations | Hartree-Fock and DFT Calculations | Hartree-Fock and DFT Calculations | How to Perform a | Background Theory | Exchange-Correlation Functionals Available | Exchange-Correlation Functionals Available | Excited State Geometry Optimizations | Ground State Properties, Gradients | Parallel RI-MP2 and RI-CC2 | Keywords for COSMO | Keywords for Modules GRAD | Keywords for Module EGRAD | Input Data Blocks Needed | Input Data Blocks Needed | Other Input/Output data used | Keywords for Parallel Runs | Keywords for Parallel Runs | Keywords for Parallel Runs | Keywords for Parallel Runs | Keywords for Parallel Runs | Keywords for Parallel Runs

keywords

Keywords for Modules GRAD

grad_out

Output

grad_out.initial

Output

gradients

excited states

Excited State Properties, Gradients

ground state

Ground State Properties, Gradients

HCORE

Tools

HOLUMO

Tools

Infrared Spectra

Calculation of Vibrational Frequencies

internal coordinates

linear combination of

Specification of available internal

manual definition of

Interactive Definition of Internal

types of

Specification of available internal

intersections

conical

Calculation of Excitation Energies

job.<cycle>

Output

job.last

Output | Output

job.start

Output

JOBBSSE

Main Geometry Menu | Counterpoise-Corrections using the JOBBSSE | Counterpoise-Corrections using the JOBBSSE | Options | Output | Output

JOBEX

Modules and Their Functionality | Tools | Installation of TURBOMOLE | How to Run TURBOMOLE: | Running TURBOMOLE using the | Implementation | Internal Coordinates | RI-J calculations | MP2 and RI-MP2 | Structure Optimizations using the | Options | Output | Output | General Information | Finding Minima | Look at Results | Counterpoise-Corrections using the JOBBSSE | How to Perform a | Functionalities of ESCF and | Excited State Geometry Optimizations | How To Perform a | How To Perform a | How To Perform a | Keywords for Module RICC2 | RELAX Output Data Groups | Keywords for Parallel Runs

-c

Options | Options

-define

Options

-dscf

Options

-energy

Options | Options

-ex

Options

-gcart

Options | Options

-grad

Options

-gradient

Options

-keep

Options | Options

-l

Options | Options

-level

Options | Options

-ls

Options | Options

-md

Options

-mdfile

Options

-mdmaster

Options

-mem

Options

-opt

Options

-relax

Options | Options

-ri

Options | Options

-statpt

Options

-trans

Options

-trimer

Options

KDG

Tools

kinetic energy

Keywords for Module Frog

KONTO

Tools

lalp

Keywords for wave function

lbet

Keywords for wave function

Leapfrog Verlet algorithm

Molecular Dynamics Calculations | Keywords for Module Frog

LHFPREP

Tools | LHF | How to do LHF

lmo

Keywords for wave function

LOG2EGY

Tools

LOG2X

Tools

mdens

Visualization of densities

mdlog

Molecular Dynamics Calculations

mdmaster

Molecular Dynamics Calculations | Keywords for Module Frog

MDPREP

Tools | Molecular Dynamics Calculations | Keywords for Module Frog | Keywords for Module Frog | Keywords for Module Frog | Keywords for Module Frog | Keywords for Module Frog | Keywords for Module Frog | Keywords for Module Frog

menu

atomic attributes

The Atomic Attributes Menu | Description of the commands

general

The General Options Menu | Important commands

geometry main

The Geometry Main Menu

geometry menu

Main Geometry Menu

internal coordinate

Internal Coordinate Menu | Description of commands

occupation number assignment

Assignment of Occupation Numbers | Description of Commands

start vectors

The MO Start Vectors | Description of Commands

molecular dynamics

Molecular Dynamics Calculations | Keywords for Module Frog

MOLOCH

Modules and Their Functionality | Modules and Their Functionality | Tools | Calculation of Molecular Properties | Properties | Properties | Option localization | Option localization | Option population analyses | Option plot | Option plot | Ground State Properties, Gradients | Wavefunction analysis and Molecular | Wavefunction analysis and Molecular | Wavefunction analysis and Molecular | Keywords for Module MOLOCH

keywords

Keywords for Module MOLOCH

MOLOCH2

Tools

MP2

RI-

Keywords for Module RICC2

MP2PREP

Tools | How to Run TURBOMOLE: | Energy and Gradient Calculations | Mpgrad Calculations | Mpgrad Calculations

MPGRAD

How to Quote Usage | Modules and Their Functionality | Modules and Their Functionality | Modules and Their Functionality | Energy and Gradient Calculations | Setting up the parallel | Starting parallel jobs | MP2 and RI-MP2 | Options | Optimization of General Coordinates | Optimization of General Coordinates | Optimization of Basis Sets | Options | Options | Functionalities of MPGRAD and | Functionalities of MPGRAD and | Some Theory | Some Theory | Some Theory | Prerequisites | Prerequisites | Mpgrad Calculations | Mpgrad Calculations | Mpgrad Calculations | Mpgrad Calculations | Comments on Output | Comments on Output | Comments on Output | Other Features and Known | Wavefunction analysis and Molecular | Wavefunction analysis and Molecular | Relativistic corrections: | Population analyses: | Population analyses: | Calculation of data on | Calculation of data on | General Keywords | Keywords for Modules DSCF | Keywords for Modules DSCF | Keywords for COSMO | COSMO in MP2 Calculations: | COSMO in MP2 Calculations: | Keywords Valid for Both | Keywords Valid for Both | Keywords Valid for Both | MPGRAD: Essential Keywords | MPGRAD: Essential Keywords | Input Data Blocks Needed | Keywords for wave function | Keywords for wave function | Keywords for wave function | Keywords for wave function | Keywords for wave function | Keywords for Parallel Runs | Keywords for Parallel Runs

turbo_preproc

Starting parallel jobs

keywords

Keywords for Modules MPGRAD

MPSHIFT

How to Quote Usage | Modules and Their Functionality | Modules and Their Functionality | Modules and Their Functionality | How to Run TURBOMOLE: | Calculation of Molecular Properties | Calculation of NMR Shieldings | Prerequisites | Prerequisites | How to Perform a | How to Perform a | How to Perform a | How to Perform a | How to Perform a | Keywords for the module | Other Features and Known | Other Features and Known | Other Features and Known | Keywords for Module MPSHIFT

keywords

Keywords for Module MPSHIFT

no weight derivatives

General keywords

not.converged

Output | Output | Output

NUMFORCE

Modules and Their Functionality | Modules and Their Functionality | Tools | Functionalities of ESCF and | Excited State Force Constant | Excited State Force Constant | Excited State Force Constant | Excited State Force Constant | Excited State Force Constant | How To Perform a | How To Perform a | How To Perform a | Calculation of Vibrational Frequencies | Prerequisites | Prerequisites | Prerequisites | Prerequisites | Prerequisites | Prerequisites | COSMO in Numerical Frequency | COSMO in Numerical Frequency | Keywords for Modules GRAD

OUTP

Tools

parms.in

Input Data Blocks Needed

plotting data

keywords

Keywords for wave function

plt

Keywords for wave function

population analysis

Keywords for wave function

properties

excited states

Excited State Properties, Gradients

ground state

Ground State Properties, Gradients

q

Preparing your input file

quasi-Newton

Purpose

RDGRAD

Modules and Their Functionality | Modules and Their Functionality | Energy and Gradient Calculations | Energy and Gradient Calculations | Setting up the parallel | Testing the parallel binaries | RI-J calculations | Options | Optimization of General Coordinates | Structure Optimizations Using Internal | Options | Hartree-Fock and DFT Calculations | Hartree-Fock and DFT Calculations | Hartree-Fock and DFT Calculations | Prerequisites | How to Perform a | Background Theory | Exchange-Correlation Functionals Available | Exchange-Correlation Functionals Available | Excited State Geometry Optimizations | RI | Keywords for COSMO | Keywords for Modules GRAD | Keywords for Parallel Runs | Keywords for Parallel Runs | Keywords for Parallel Runs

keywords

Keywords for Modules GRAD

RELAX

How to Quote Usage | Modules and Their Functionality | Modules and Their Functionality | Tools | Tools | Available general run options | Available general run options | The Geometry Main Menu | Description of commands | Relax Options | Relax Options | Optimization Methods | Coordinate Updates | Interconversion Between Internal and | Interconversion Between Internal and | Updating the Hessian | Options | Options | Purpose | Purpose | Optimization of General Coordinates | Optimization of General Coordinates | Optimization of General Coordinates | Optimization of General Coordinates | Definition of Internal Coordinates | Structure Optimizations Using Internal | Structure Optimizations Using Internal | Structure Optimizations Using Internal | Structure Optimizations Using Internal | Conversion from Internal to | The m-Matrix | Look at Results | Options | Options | Output | Keywords for Module RELAX | Keywords for Module RELAX | Keywords for Module RELAX | Keywords for Module RELAX | Keywords for Module RELAX | Keywords for Module RELAX | Keywords for Module RELAX | Keywords for Module RELAX | RELAX Output Data Groups | RELAX Output Data Groups | Other Input/Output data used

keywords

Keywords for Module RELAX

relax.out.x

Output

restart.cc

Keywords for Module RICC2

RI-ADC(2)

Keywords for Module RICC2

RI-CC2

Modules and Their Functionality | Keywords for Module RICC2

keywords

Keywords for Module RICC2

RI-CCS

Keywords for Module RICC2

RI-CIS

Modules and Their Functionality | Keywords for Module RICC2

RI-CIS(D)

Modules and Their Functionality | Keywords for Module RICC2

RI-MP2

Keywords for Module RICC2

RICC2

How to Quote Usage | How to Quote Usage | Modules and Their Functionality | Tools | Energy and Gradient Calculations | Energy and Gradient Calculations | Energy and Gradient Calculations | Setting up the parallel | Starting parallel jobs | Testing the parallel binaries | Basis sets available | Correlation-Consistent (Dunning) Basis Sets | CC2 calculations | CC2 calculations | Options | Second-Order Approximate Coupled-Cluster (CC2) | Prerequisites | Prerequisites | Prerequisites | Prerequisites | Prerequisites | How To Perform a | How to quote | How to quote | How to quote | How to quote | Required input data: | Required input data: | no title | Fast RI-MP2 calculations with | Fast RI-MP2 calculations with | Fast RI-MP2 calculations with | Calculation of Excitation Energies | Calculation of Excitation Energies | Running excitation energy calculations: | Trouble shooting: | Trouble shooting: | Excited State Properties, Gradients | Excited State Properties, Gradients | Visualization of densities | Visualization of densities | Transition Moments | Transition Moments | Parallel RI-MP2 and RI-CC2 | Parallel RI-MP2 and RI-CC2 | Parallel RI-MP2 and RI-CC2 | Parallel RI-MP2 and RI-CC2 | Parallel RI-MP2 and RI-CC2 | Parallel RI-MP2 and RI-CC2 | Parallel RI-MP2 and RI-CC2 | Parallel RI-MP2 and RI-CC2 | Wavefunction analysis and Molecular | Calculation of data on | Electron densities | Keywords for Module RICC2 | Keywords for Module RICC2 | Input Data Blocks Needed

keywords

Keywords for Module RICC2

RIDFT

How to Quote Usage | How to Quote Usage | How to Quote Usage | How to Quote Usage | Modules and Their Functionality | Modules and Their Functionality | How to Run TURBOMOLE: | Energy and Gradient Calculations | Setting up the parallel | Testing the parallel binaries | Implementation | Description of Commands | Description of Commands | RI-J calculations | RI-J calculations | RI in SCF calculations | Options | Options | Hartree-Fock and DFT Calculations | Hartree-Fock and DFT Calculations | Hartree-Fock and DFT Calculations | Hartree-Fock and DFT Calculations | Prerequisites | Prerequisites | How to Perform a | How to Perform a | Background Theory | Background Theory | Exchange-Correlation Functionals Available | Exchange-Correlation Functionals Available | Preliminaries | Prerequisites | Wavefunction analysis and Molecular | Wavefunction analysis and Molecular | Relativistic corrections: | Population analyses: | Population analyses: | Calculation of data on | Calculation of data on | General Keywords | General Keywords | Keywords for Modules DSCF | Keywords for Modules DSCF | RI | RI | RI | RI | RI-JK | MARI-J | Keywords for COSMO | COSMO in Numerical Frequency | COSMO in Numerical Frequency | Keywords for Modules GRAD | Keywords for Module MOLOCH | Keywords for wave function | Keywords for wave function | Keywords for wave function | Keywords for wave function | Keywords for Parallel Runs | Keywords for Parallel Runs | Keywords for Parallel Runs

keywords

Keywords for Modules DSCF

RIMP2

How to Quote Usage | Modules and Their Functionality | Modules and Their Functionality | Modules and Their Functionality | Tools | Energy and Gradient Calculations | Basis sets available | Correlation-Consistent (Dunning) Basis Sets | MP2 and RI-MP2 | MP2 and RI-MP2 | MP2 and RI-MP2 | MP2 and RI-MP2 | Options | Optimization of General Coordinates | Options | Functionalities of MPGRAD and | Functionalities of MPGRAD and | Functionalities of MPGRAD and | Some Theory | Some Theory | Prerequisites | Prerequisites | Rimp2 Calculations | Rimp2 Calculations | Recommendations | Comments on Output | Comments on Output | Comments on Output | Second-Order Approximate Coupled-Cluster (CC2) | Fast RI-MP2 calculations with | Fast RI-MP2 calculations with | Wavefunction analysis and Molecular | Wavefunction analysis and Molecular | Relativistic corrections: | Population analyses: | Population analyses: | Calculation of data on | Calculation of data on | Keywords Valid for Both | Keywords Valid for Both | RIMP2: Essential Keywords | Keywords for Module RICC2 | Input Data Blocks Needed | Keywords for Module MOLOCH | Keywords for wave function | Keywords for wave function | Keywords for wave function | Keywords for wave function | Keywords for wave function

keywords

Keywords for Modules MPGRAD

rimp2.out.dimer

Output

RIMP2PREP

Tools | How to Run TURBOMOLE: | Energy and Gradient Calculations | Rimp2 Calculations | Rimp2 Calculations | Recommendations | RIMP2: Essential Keywords | Keywords for Module RICC2

Roothaan parameters

Roothaan Parameters

SCHAKAL

Tools

SCREWER

Tools | Finding transition states

SDG

Tools

Simulated Annealing

Keywords for Module Frog

STATI

Tools | Prerequisites

STATPT

Modules and Their Functionality | Available general run options | Available general run options | Optimization to minima and | Options | Options | Options | General Information | General Information | General Information | General Information | General Information | General Information | Hessian matrix | Hessian matrix | Hessian matrix | Finding transition states | Options | Output

keywords

Keywords for Module STATPT

statpt.out.x

Output

steepest descent

Purpose

stop

Output | Output | Output | Output | Output | Output

structure library

Main Geometry Menu

structure optimization

Structure Optimizations using the

substitution

Main Geometry Menu

SYSNAME

Tools | Installation of TURBOMOLE | Installation of TURBOMOLE | Installation of TURBOMOLE | Installation of TURBOMOLE | Running the tests | Running the tests

T2S

Tools

T2X

Tools | Visualization of Molecular Geometry | Visualization of Molecular Geometry

TBLIST

Tools | Taking the timings and | Taking the timings and | Taking the timings and

TBTIM

Tools | Taking the timings and | Taking the timings and

temperature

Keywords for Module Frog

time

Molecular Dynamics Calculations | Keywords for Module Frog

timestep

Keywords for Module Frog

TM2MOLDEN

Tools | Visualization of Densities, MOs,

TMOLE

Running TURBOMOLE using the | Running TURBOMOLE using the | Running TURBOMOLE using the | Running TURBOMOLE using the | Running TURBOMOLE using the | Implementation | Implementation | Implementation | The file turbo.in | Section %coord | Introduction | Introduction

input

Running TURBOMOLE using the

TORS

Tools

TTEST

General | Running the tests | Running the tests | Running the tests | no title | Modes and options of | Modes and options of

turbo.in

Running TURBOMOLE using the | Section %coord

TURBOMOLE

installation

Installation of TURBOMOLE

modules

Modules and Their Functionality

quotation of

How to Quote Usage

tools

Tools

TURBOTEST

Installation of TURBOMOLE

twoint

How to Run TURBOMOLE: | Starting parallel jobs

UFF

Modules and Their Functionality | Available run options for | Available run options for | Available run options for | Hessian matrix | Finding Minima | Purpose | How to Perform a | How to Perform a | The UFF implementation | The UFF implementation | Keywords for Module UFF | Keywords for Module UFF | Input Data Blocks Needed | Input Data Blocks Needed | UFF calculation of Water

keywords

Keywords for Module UFF

uffgradient

How to Perform a

uffhessian0-0

How to Perform a

ufftopology

How to Perform a | Input Data Blocks Needed | The file ufftopology | The file ufftopology | The file ufftopology

nxtn12

Input Data Blocks Needed

UHFUSE

Tools

vector

function

CC2 Ground-State Energy Calculations

velocity

Keywords for Module Frog

VIBRATION

Calculation of Vibrational Frequencies

Vibrational Frequencies

Calculation of Vibrational Frequencies

wave function analysis

keywords

Keywords for wave function

X2T

Tools | How to Run TURBOMOLE: | Recommendation

XMOL

Tools