Title of article
Automated evaluation of matrix elements between contracted wavefunctions: A Mathematica version of the FRODO program Original Research Article
Author/Authors
C. Angeli، نويسنده , , R. Cimiraglia، نويسنده ,
Issue Information
ماهنامه با شماره پیاپی سال 2013
Pages
2
From page
443
To page
444
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.
Keywords
Internally contracted functions , Matrix elements , Symbolic algebra , CAS-SCF wavefunctions
Journal title
Computer Physics Communications
Serial Year
2013
Journal title
Computer Physics Communications
Record number
1136465
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