Molpro¶
Description¶
Molpro is a comprehensive system of ab initio programs for advanced molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles, and containing contributions from many other authors. It comprises efficient and well parallelized programs for standard computational chemistry applications, such as DFT with a large choice of functionals, as well as state-of-the art high-level coupled-cluster and multi-reference wave function methods. Electronically excited states can be treated using MCSCF/CASSCF, CASPT2, MRCI, or FCI methods, or by response methods such as TDDFT, CC2, and EOM-CCSD. There are many modules for computing molecular properties, geometry optimization, calculation of harmonic and anharmonic vibrational frequencies, and further wave function analysis. Analytical energy gradients are available for DFT, HF, MP2, MP2-F12, CCSD, CCSD-F12, DCSD, QCISD, QCISD(T), CASSCF, and CASPT2. Density fitting (DF or RI) approximations can speed up DFT and MP2 calculations with large basis sets by orders of magnitude, and explicitly correlated methods [MP2-F12, CCSD(T)-F12, CASPT2-F12, MRCI-F12] minimise basis set incompleteness errors to yield near CBS quality results with triple-zeta basis sets. Combined with local approximations and efficient parallelizations, high-level methods [PNO-LMP2-F12, PNO-LCCSD(T)-F12] can be applied to large molecules of chemical interest, yielding unprecedented accuracy (for a recent review see WIREs Comput Mol Sci. 2018, e1371). Furthermore, WF-in-DFT embedding or QM/MM methods can be used to extend the applicability of ab initio methods to large systems of chemical or biochemical interest.
Available Versions¶
The following versions of the Molpro package are currently available:
- Runtime dependencies:
- None, required libraries and dependencies are loaded automatically with the
molpro/2023.2.0module.
- None, required libraries and dependencies are loaded automatically with the
You can load the molpro module with the following command:
module load molpro/2023.2.0
User guide¶
You can find the software documentation and user guide here.
Example run script¶
Note
In case of a parallel run, please check the manual for which combination of MPI and OpenMP is available for the method you selected.
You can copy and modify this script, save it as molpro_run.sh, and submit the job to a compute node with the command sbatch molpro_run.sh.
#!/bin/bash
#SBATCH --partition=short
#SBATCH --account=<project> # project number
#SBATCH --job-name=molpro
#SBATCH --nodes=1
#SBATCH --output=res.txt
#SBATCH --error=err.txt
#SBATCH --ntasks=8
#SBATCH --mem=132000
module load molpro/2023.2.0
ulimit -s unlimited
molpro -n $SLURM_NTASKS h2o.inp -d /work/$SLURM_JOB_ID/