Molpro

Last Update: 27 Nov. 2024

Molpro is the ab initio molecular orbital calculation software developed mainly by Professor Werner of Stuttgart University in Germany and Professor Knowles of Cardiff University in the UK, and is characterized by accurate and efficient handling of electronic correlations. Molpro has various functions related to handling static electronic correlations, and is equipped with calculation functions such as multi-configuration SCF, multi-reference perturbation method, and cluster expansion method.
Molpro Quantum Chemistry Software

Available users

Kyushu Univ. users	Academic users	Non-academic users
OK	OK	NG

Module

Module name	Version
molpro/2024.1.0_mpipr	2024.1.0

Refer to the following page for the usage of modules:
Module usage

Usage

Setup Environment (module)

$ module load molpro/2024.1.0_mpipr

Batch processing script

Molpro should be executed as a batch job.

#!/bin/bash

#PJM -L rscgrp=a-batch
#PJM -L vnode-core=8
#PJM -L elapse=2:00:00
#PJM -j

module load molpro/2024.1.0_mpipr

molpro -n 4 -t 2 water.com

The number of parallel threads is set as 4, and the number of parallel threads per process as 2.
Loading an input file water.com.

References

Manual

https://www.molpro.net/manual/doku.php