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Description

OpenMolcas is a quantum chemistry software package.

More information

- Homepage: https://gitlab.com/Molcas/OpenMolcas

Available Versions of OpenMolcas

Version

Module

Available on

23.06-intel-2022a-wfa

chem/OpenMolcas/23.06-intel-2022a-wfa

Noctua 2

23.06-intel-2022a

chem/OpenMolcas/23.06-intel-2022a

Noctua 2

22.10-intel-2022a

chem/OpenMolcas/22.10-intel-2022a

Noctua 2

This table is generated automatically. If you need other versions please click pc2-support@uni-paderborn.de.

Usage Hints for OpenMolcas

If you need support in using this software or example job scipts please contact pc2-support@uni-paderborn.de.

Example for OpenMolcas

An example for the single-point MP2 energy calculation using the 6-31G basis functions for the caffeine molecule is given below.

  • the Slurm jobscript

Code Block
languagebash
#!/usr/bin/env bash
#SBATCH --nodes=1
#SBATCH --ntasks=16
#SBATCH --cpus-per-task=1
#SBATCH --job-name=caffeine
#SBATCH --time=00:30:00
#SBATCH --partition=normal

module reset
module load chem/OpenMolcas/23.06-intel-2022a

pymolcas -np ${SLURM_NTASKS} -nt ${SLURM_CPUS_PER_TASK} caffeine.input
  • the OpenMolcas input (caffeine.input)

Code Block
languagetext
* the single-point MP2 energy for the caffeine molecule
&GATEWAY
coord
 24
caffeine molecule
  O  2.383524  1.065652  0.000000
  O  0.332955 -3.082123  0.000000
  N -1.057329 -1.245565  0.000000
  N -0.465323  2.223753  0.000000
  N  1.319793 -1.009521  0.000000
  N -2.286017  0.870360  0.000000
  C  0.000000  0.927977  0.000000
  C -1.140130  0.130872  0.000000
  C  1.344937  0.405397  0.000000
  C  0.190307 -1.864298  0.000000
  C -1.831401  2.134481  0.000000
  C -2.275717 -2.049078  0.000000
  C  0.349100  3.433269  0.000000
  C  2.606002 -1.713972  0.000000
  H -2.459303  3.025784  0.000000
  H -2.875732 -1.821570  0.894667
  H -1.972156 -3.102774  0.000000
  H -2.875732 -1.821570 -0.894667
  H -0.326272  4.300612  0.000000
  H  0.989438  3.453412  0.892939
  H  0.989438  3.453412 -0.892939
  H  3.392927 -0.950608  0.000000
  H  2.684548 -2.353005 -0.891658
  H  2.684548 -2.353005  0.891658
basis=6-31G
&SEWARD
&SCF
&MBPT2

Further information