Title of article
FRODO: a MuPAD program to calculate matrix elements between contracted wavefunctions Original Research Article
Author/Authors
C. Angeli، نويسنده , , R. Cimiraglia، نويسنده ,
Issue Information
دوهفته نامه با شماره پیاپی سال 2005
Pages
6
From page
63
To page
68
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.
Keywords
Matrix elements , Symbolic algebra , CAS–SCF wavefunctions , Internally contracted functions
Journal title
Computer Physics Communications
Serial Year
2005
Journal title
Computer Physics Communications
Record number
1136949
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