A symbolic program performing the Formal Reduction of Density Operators (FRODO) has been 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. The program is illustrated making use of two meaningful examples.
FRODO: a MuPAD program to calculate matrix elements between contracted wavefunctions
ANGELI, Celestino;CIMIRAGLIA, Renzo
2005
Abstract
A symbolic program performing the Formal Reduction of Density Operators (FRODO) has been 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. The program is illustrated making use of two meaningful examples.File in questo prodotto:
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