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.
Data di pubblicazione: | 2005 | |
Titolo: | FRODO: a MuPAD program to calculate matrix elements between contracted wavefunctions | |
Autori: | Angeli, Celestino; Cimiraglia, Renzo | |
Rivista: | COMPUTER PHYSICS COMMUNICATIONS | |
Keywords: | CAS–SCF wavefunctions; Internally contracted functions; Matrix elements; Symbolic algebra | |
Abstract in inglese: | 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. | |
Digital Object Identifier (DOI): | 10.1016/j.cpc.2005.05.002 | |
Handle: | http://hdl.handle.net/11392/1199188 | |
Appare nelle tipologie: | 03.1 Articolo su rivista |
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