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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


next up previous contents index
Next: Output Up: Structure Optimizations using the Previous: Structure Optimizations using the   Contents   Index
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