Options

Given a Korn shell the usage is:

nohup jobbsse &

This command invokes cp-correction, and, if needed structure optimization using the default program STATPT. Note that the program needs to know which calculation is being done. Structure optimizations using program RELAX can be performed using -relax flag:

nohup jobex -opt -relax &

nohup means that the command is immune to hangups, logouts, and quits. & runs a background command. JOBBSSE accepts the following arguments controlling the level of calculation, convergence criteria and many more (for example nohup jobex -gcart 4 &):

-energy integer

converge total energy up to
$10^{(-<\mathrm{integer}>)}$ Hartree (default: 6)

-gcart integer

converge maximum norm of cartesian gradient up to
$10^{(-<\mathrm{integer}>)}$ atomic units (default: 3)

-c integer

perform up to integer cycles (default: 100)

-gradient

calculate the gradient as well

-opt

optimise the structure

-relax

use the RELAX program for force relaxation

-level level

define the optimization level, level=scf, dft, mp2, or cc2 (default is scf). Note that the program needs this input! If the level is DFT, the grid will be automatically set to m4.

-ri

use RI modules RIDFT and RDGRAD (fast Coulomb approximation) instead of DSCF and GRAD as well as RIMP2 instead of MPGRAD

-l <path>

employ programs from directory SPMlt;path>;

-mem integer

Is able to control the memory from outside DEFINE Note that if you did not define any memory, it is automatically set to 1 GB

-keep

keep program output from all optimization steps, keep all directories (debug mode)

-trimer

calculates, in case we have a trimer:
Energy = ABC - AB(C) + AB - AC(B) + AC - BC(A) + BC
rather than
Energy = ABC - A(BC) + A - B(AC) + B - C(AB) + C
(note that the first term neglects the BSSE in the dimer)

-define

In case we have a complicated molecular structure/occupation or non-default freezing (in case of MPGRAD or RICC2) of the orbitals in DEFINE this will cycle through DEFINE several times. Note that 'frag' should not be called in DEFINE as this overwrites some of the setup. After this, jobbsse should be called without the -define flag.

-help

shows a short description of the commands above