Options

Given a shell the usage is:

nohup jobex &

This command invokes structure optimization using the default program statpt. Structure optimizations using program relax can be performed using -relax flag:

nohup jobex -relax &

nohup means that the command is immune to hangups, logouts, and quits. & runs a background command. jobex 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: 20)

-dscf

begin with a direct SCF step

-grad

begin with a gradient step

-statpt

begin with a force relaxation step

-relax

use the relax program for force relaxation

-trans

perform transition state search

-level level

define the optimization level, level=scf, mp2, cc2, or uff (default is scf).

-ri

use RI modules ridft and rdgrad (fast Coulomb approximation) instead of dscf and grad as well as rimp2 instead of mpgrad

-rijk

in connection with '-level cc2', the RI-JK versions of HF and CPHF are switched on

-ex

perform excited state geometry optimization using egrad

-l <path>

employ programs from directory SPMlt;path>;

-ls <path>

load scripts from directory SPMlt;path>;

-md

a molecular dynamics (MD) run (using frog instead of relax)

-mdfile file

commands for MD run are contained in this file (default: mdmaster).

-mdscript file

option to execute a shell script before the frog step

-keep

keep program output from all optimization steps

-help

shows a short description of the commands above