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vamshimohank/molcas_molpro_interface
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This set of scripts are created to seemlessly go from OpenMolcas environment to MOLPRO environment. Current capabilites are 1) Read the hdf5 file written by molcas, e.g. *.rasscf.h5, and create a molpro input file 'molpro.inp' a) Reads the coordinated and basis functions and puts them in the molpro input file b) If ECP's are present in the calculation, unfortunately one needs to provide a file containing them, this is because MOLCAS does not save the ECP information to read from! 2) TODO: Compute the Eigenvalues of AO overlap matrix. acknowledgements: Some of the scripts are borrowed from basis_set_exchange (https://github.com/MolSSI-BSE/basis_set_exchange) library and pegamoid library (https://gitlab.com/Jellby/Pegamoid).
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