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Introduction
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DOK
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Iterative MP2 COSMO:
Contents
Index
Keywords in the
control
file
Subsections
Introduction
Format of Keywords and Comments
General Keywords
Keywords for System Specification
RHF
UHF
Keywords for redundant internal coordinates in
$redund_inp
Types of internal coordinates for the definition of m
Keywords for Module U
FF
Input Data Blocks Needed by U
FF
U
FF
Output Data Blocks
The file
ufftopology
Keywords for Modules D
SCF
and R
IDFT
RHF/ROHF
UHF
DFT
RI
RI-JK
MARI-
J
LHF
How to do LHF runs
For expert users
Two-component SCF (GHF)
Keywords for Periodic Electrostatic Embedded Cluster Method
Keywords for C
OSMO
C
OSMO
in MP2 Calculations:
C
OSMO
in Numerical Frequency Calculations:
Keywords for Modules G
RAD
and R
DGRAD
Keywords for Module A
OFORCE
General keywords
Keywords for Module E
SCF
ESCF calculations
general keywords
Keywords for Module E
GRAD
Keywords for Modules M
PGRAD
and R
IMP2
Keywords Valid for Both M
PGRAD
and R
IMP2
M
PGRAD
: Essential Keywords
M
PGRAD
: Optional Keywords
R
IMP2
: Essential Keywords
Keywords for Module R
ICC2
Keywords for Module R
ELAX
Input Data Blocks Needed by R
ELAX
R
ELAX
Output Data Groups
Other Input/Output data used by R
ELAX
Keywords for Module S
TATPT
Convergence criteria
Keywords for Module M
OLOCH
Keywords for wave function analysis and generation of plotting data
Keywords for Module Frog
Keywords for Module M
PSHIFT
Keywords for Parallel Runs
TURBOMOLE V5-10
