Molpro is available for users with their own license.
Proof of a license must be provided to HPC2N, please mail firstname.lastname@example.org with a request for access procedures.
Molpro is a comprehensive system of ab initio programs for advanced molecular electronic structure calculations.
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, CCSD, 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] minimize 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 [LMP2-F12, LCCSD(T)-F12] can be be applied to large molecules of chemical interest, yielding unprecedented accuracy. 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
Molpro is available for users with their own license
The binaries for Molpro are available by loading the Molpro module for users authenticated to use them. You should use:
ml spider molpro
to see which versions are available, as well as how to load the module and the needed prerequisites.
Note that while the case does not matter when you use "ml spider", it is necessary to match the case when loading the modules.
Note also that you need to load both the icc and the ifort compilers, despite what 'module spider' says.
Molpro attempts to create and use a directory in your home to store wavefunctions and other results called wfu. As compute nodes do not have access to this directory, you need to create one of your own in PFS at say /pfs/nobackup$HOME/wfu and point out the location with the -W parameter to molpro.
For Molpro to use the number of tasks allocated to the job, we recommend using the -n parameter on your molpro command line. To use Molpro the submit file should (apart from the usual pieces and the loading of the module) contain something like this:
molpro -W /pfs/nobackup$HOME/wfu -n $SLURM_NTASKS your-input-file