Index of /examples/chemistry/orca

[ICO]NameLast modifiedSizeDescription

[PARENTDIR]Parent Directory   -  
[   ]example.ges 2015-10-08 23:29 95K 
[   ]example.gbw 2015-10-08 23:46 95K 
[   ]example.out 2015-10-08 23:47 28K 
[   ]example.xyz 2015-10-08 23:46 576  
[TXT]orca_job.qsub 2015-10-08 23:29 332  
[   ]example.inp 2015-10-08 23:18 322  
[   ]example.prop 2015-10-08 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