OpenMolcas 

Owned by Robert Schade
Last updated: Dec 21, 2023 by Axel Keller
2 min read

Description

OpenMolcas is a quantum chemistry software package.

More information

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

Available Versions of OpenMolcas

Version

Module

Available on

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

#!/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)

* 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