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- W1997856821 abstract "Löwdin's formulae for the matrix elements of one- and two-electron operators between determinantal wavefunctions of non-orthogonal spin-orbitals have been modified for the case in which the actual N-electron determinants contain n-excitations from a reference determinant. Use of algebraic techniques gives a compact general formula expressing the cofactors of the inverse of the actual overlap matrix in terms of the cofactors of a smaller matrix of order n. Besides saving computational time, this formula survives even when the inverse of the overlap matrix does not exist owing to singularity problems, and it simplifies and generalizes previous work by Hayes and Stone, being particularly useful in CI or in perturbative studies including electron exchange." @default.
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- W1997856821 date "1985-06-10" @default.
- W1997856821 modified "2023-09-23" @default.
- W1997856821 title "On the evaluation of the cofactors occurring in the matrix elements between multiply-excited determinantal wavefunctions of non-orthogonal orbitals" @default.
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- W1997856821 doi "https://doi.org/10.1080/00268978500101351" @default.
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