Automated evaluation of matrix elements between contracted wavefunctions: A Mathematica version of the FRODO program

Published: 01-02-2013| Version 1 | DOI: 10.17632/btgfw3jkgh.1
C. Angeli,
R. Cimiraglia


Abstract A symbolic program performing the Formal Reduction of Density Operators (FRODO), formerly developed in the MuPAD computer algebra system with the purpose of evaluating the matrix elements of the electronic Hamiltonian between internally contracted functions in a complete active space (CAS) scheme, has been rewritten in Mathematica. Title of program: FRODO Catalogue Id: ADVY_v2_0 Nature of problem In order to improve on the CAS-SCF wavefunction one can resort to multireference perturbation theory or configuration interaction based on internally contracted functions (ICF) which are obtained by application of the excitation operators to the reference CAS-SCF wavefunction. The previous formulation of such matrix elements in the MuPAD computer algebra system, has been rewritten using Mathematica. Versions of this program held in the CPC repository in Mendeley Data ADVY_v1_0; FRODO; 10.1016/j.cpc.2005.05.002 ADVY_v2_0; FRODO; 10.1016/j.cpc.2012.09.034 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)