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

C. Angeli
R. Cimiraglia
Journal / Anthology

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

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.

*Mathematics > Algebra

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