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Automated evaluation of matrix elements between contracted wavefunctions: A Mathematica version of the FRODO program
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| Computer Physics Communications |
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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.
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CAS-SCF wavefunctions, Internally contracted functions, Matrix elements, Symbolic algebra
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