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FRODO: a MuPAD program to calculate matrix elements between contracted wavefunctions. (English) Zbl 1196.81045
Summary: 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.
MSC:
81-08 Computational methods for problems pertaining to quantum theory
68W30 Symbolic computation and algebraic computation
Software:
FRODO; MuPAD
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References:
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[2] Werner, H.-J.; Knowles, P.J., Adv. chem. phys., 89, 5803, (1988)
[3] Meyer, W., ()
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[8] C. Angeli, R. Cimiraglia, in preparation
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