FRODO: A MuPAD program to calculate matrix elements between contracted wavefunctions

Computer Physics Communications

Volumn 171, Issue 1, 2005, Pages 63-68

  Angeli, C ^a   Cimiraglia, R ^a  

^a UNIVERSITY OF FERRARA   (Italy)

Author keywords

CAS SCF wavefunctions; Internally contracted functions; Matrix elements; Symbolic algebra

Indexed keywords

COMPUTER SOFTWARE; COMPUTER SYSTEMS; FUNCTIONS; HAMILTONIANS; MATHEMATICAL OPERATORS; PERTURBATION TECHNIQUES; PROBLEM SOLVING;

COMPLETE ACTIVE SPACE (CAS); COMPUTER ALGEBRA SYSTEMS; FORMAL REDUCTION OF DENSITY OPERATORS (FRODO); MUPAD PROGRAM; WAVEFUNCTIONS;

MATRIX ALGEBRA;

EID: 23344437920     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2005.05.002     Document Type: Article

References (8)

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5. C. Angeli, R. Cimiraglia, and J.-P. Malrieu J. Chem. Phys. 117 2002 9138
6. C. Angeli, and R. Cimiraglia Comput. Phys. Comm. 166 2005 53
7. B. Fuchssteiner, and W. Oevel Mupad version 2.5.3 for Linux, Mupad research group, University of Paderborn http://www.mupad.de
8. C. Angeli, R. Cimiraglia, in preparation