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 | ||
|---|---|---|
| ||
#!/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 | ||
|---|---|---|
| ||
* 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 |