Index of /examples/chemistry/orca

Icon  Name                    Last modified      Size  Description
[DIR] Parent Directory - [   ] example.ges 08-Oct-2015 23:29 95K [   ] example.gbw 08-Oct-2015 23:46 95K [   ] example.out 08-Oct-2015 23:47 28K [   ] example.xyz 08-Oct-2015 23:46 576 [   ] orca_job.qsub 08-Oct-2015 23:29 332 [   ] example.inp 08-Oct-2015 23:18 322 [   ] example.prop 08-Oct-2015 23:46 4

ORCA

To run orca at the command line:

scc4% module load orca/3.0.3

scc4% orca example.inp > example.out


To submit a job, execute command:
scc4% qsub orca_job.qsub


Manual for ORCA:
https://orcaforum.cec.mpg.de/OrcaManual.pdf