Interface to Molden

Code author: Justin M. Turney

Section author: C. David Sherrill

PSI4 contains an interface to the Molden program. Molden is a visualization program for electronic structure developed by Gijs Schaftenaar at the University of of Nijmegen, Netherlands. It is available at http://www.cmbi.ru.nl/molden/. Molden can plot atomic orbitals, densities, electrostatic potentials (ESP’s), etc. PSI4 can create a file containing atomic coordinates, basis set, and SCF orbital coefficients in the so-called Molden format. This file is written by the SCF module (see Section SCF) if the user sets the MOLDEN_WRITE keyword to true. This Molden file is also used to pass information between PSI4 and WebMO, if PSI4 computations are invoked using the WebMO GUI. The filename of the Molden file ends in ”.molden”, and the prefix is determined by WRITER_FILE_LABEL (if set), or else by the name of the output file plus the name of the current molecule.