Starting from a CAS-SCF calculation a sequence of contracted functions can be generated by applying strings of spin-traced replacement operators to the CAS-SCF solution. The laborious task of producing the Hamiltonian matrix elements between such functions can be substantially reduced making use of a computer algebra system. An implementation employing the MuPAD system is presented and illustrated.
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Data di pubblicazione: | 2005 | |
Titolo: | Computer assisted generation of the matrix elements between contracted wavefunctions in a Complete Active Space scheme | |
Autori: | ANGELI C.; CIMIRAGLIA R. | |
Rivista: | COMPUTER PHYSICS COMMUNICATIONS | |
Parole Chiave: | CAS–SCF wavefunctions; Contracted functions; Matrix elements; Symbolic algebra | |
Abstract: | Starting from a CAS-SCF calculation a sequence of contracted functions can be generated by applying strings of spin-traced replacement operators to the CAS-SCF solution. The laborious task of producing the Hamiltonian matrix elements between such functions can be substantially reduced making use of a computer algebra system. An implementation employing the MuPAD system is presented and illustrated. | |
Digital Object Identifier (DOI): | 10.1016/j.cpc.2004.10.008 | |
Handle: | http://hdl.handle.net/11392/1199184 | |
Appare nelle tipologie: | 03.1 Articolo su rivista |
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