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Title

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

C. Angeli
R. Cimiraglia
Journal / Anthology

Computer Physics Communications
Year: 2013
Volume: 184
Page range: 443444
Description

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.
Subject

*Mathematics > Algebra
Keywords

CAS-SCF wavefunctions, Internally contracted functions, Matrix elements, Symbolic algebra