Options

Given a 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 jobbsse -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^{(- < integer > )} Hartree (default: 6)

-gcart integer

converge maximum norm of cartesian gradient up to
10^{(- < 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

-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)

-setup

Interrupt calculation after the initial setup step to check and possibly correct the control files for the fragments and the supermolecule. To continue, start jobbsse without the -setup option.

-help

shows a short description of the commands above