Molpro

What is Molpro?

Molpro is a comprehensive ab initio quantum chemistry software package for advanced molecular electronic structure calculations. It specializes in highly accurate computations of molecular energies and properties using state-of-the-art methods including coupled cluster, MCSCF, and multireference CI.

Important

Molpro does NOT support GPU acceleration and does not utilize GPUs.

The Molpro module is not available on GPU nodes.

Use the CPU partition for all Molpro calculations.

Restricted Access

Molpro is licensed software with restricted access - only authorized users can run calculations.

Base Environment

Molpro is provided via the environment modules system.

Loading Molpro

Load module

module load molpro/2025.4.1

Best Practice

Always verify the loaded version:

module list

Example Input File

h2o.inp

Water geometry optimization

***,Water geometry optimization
memory,100,m
geometry={
O
H1,O,r
H2,O,r,H1,theta
}
r=0.96 ang
theta=104.5

hf
optg
---

SLURM Job Script (Serial)

molpro_job.sh

Serial Molpro job

#!/bin/bash
#SBATCH --job-name=molpro_test
#SBATCH --partition=CPU
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --mem=4G
#SBATCH --time=01:00:00
#SBATCH --output=molpro_%j.out

module load molpro/2025.4.1

molpro -n 1 h2o.inp

Submit job

sbatch molpro_job.sh

Checking Job Completion

Successful termination

Molpro creates its own output file h2o.out. Check for successful completion:

grep "Molpro calculation terminated" h2o.out

Expected output:

Molpro calculation terminated

Output Files

File	Description
*.out	Main Molpro output with all results
*.log	Detailed log file with geometry optimization progress
*.xml	XML format output (if requested)
/tmp/molpro.*	Temporary scratch files (automatically cleaned)

Parallel Execution

Parallel Molpro job (4 cores)

#!/bin/bash
#SBATCH --job-name=molpro_parallel
#SBATCH --partition=CPU
#SBATCH --nodes=1
#SBATCH --ntasks=4
#SBATCH --mem=8G
#SBATCH --time=01:00:00
#SBATCH --output=molpro_%j.out

module load molpro/2025.4.1

molpro -n 4 h2o.inp

Submit

sbatch molpro_parallel.sh

Process Distribution

Molpro automatically distributes work across the requested number of processors using MPI.

More Information

Documentation

Official Molpro manual:

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