orca

ORCA is able to carry out geometry optimizations and to predict a large number of spectroscopic parameters at different levels of theory. Besides the use of Hartee Fock theory, density functional theory (DFT) and semiempirical methods, high level ab initio quantum chemical methods, based on the configuration interaction and coupled cluster methods, are included into ORCA to an increasing degree. (Summary from the program web page.)

The official web page: https://orcaforum.kofo.mpg.de

Notes:

Parallel execution is limited, see the manual for details.

Example script

#!/usr/bin/env infinity-env

# activate the spackage
module add orca

# justify the input for requested resources
psanitize input.orca

# run the calculation
orca input.orca

Job submission as a single CPU job

$ psubmit normal test_me  [mem=10gb]         # orca execution on 1 CPU, optionaly requesting 10 GB RAM

Job submission as a parallel job (section %pal nprocs must be set accordingly)

$ psubmit normal test_me 8 mem=50gb          # orca execution on 8 CPUs and requesting 50 GB RAM