This repository provides a simple Fortran code to extract data from
calculations with Molcas/OpenMolcas (https://gitlab.com/Molcas/OpenMolcas)
and create a generic FILE47 input for the NBO program
(https://nbo.chem.wisc.edu/)
Copyright 2024 Aleksandr Zaichenko and Jochen Autschbach
Adjust settings in Makefile for your compiler/operating system
and type make in the top-level directory.
Requires BLAS and HDF5 libraries. On an Ubuntu-based Linux system, you can install them with
apt install libhdf5-dev libblas-dev
Molcas needs to be run such that the basis set information and the
overlap matrix are stored in an h5 file, which will be processed by
molcasto47. An optional argument can be given for an orbital file in
Molcas format. If the latter is provided, the density matrix to be used
in the NBO run will be crated from the orbital file data.
molcasto47 H5FILE [orbitalfile]
Output is File.47