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Keld L. Bak

First‐Order geometrical response equations for state‐averaged multiconfigurational self‐consistent field (SA‐MCSCF) wave functions

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  • Keld Lars Bak
  • Jerry A. Boatz, University of Utah
  • ,
  • Jack Simons, University of Utah

The first‐order geometrical response equations for a state‐averaged multiconfigurational self‐consistent field (SA‐MCSCF) calculation are derived. This derivation is carried through from first principles to final working equations suited for computer implementation. The final equations are expressed such that the energies and wave functions must be known only for the internal SA‐MCSCF states. In the derivation, the special but important case where two or more internal states have equal weighting factors is treated in a manner fully consistent with all other cases. Except for introducing extra equations that are straightforward to solve, the case where two or more internal states have equal weighting factors introduces no new complications.

Original languageEnglish
JournalInternational Journal of Quantum Chemistry
Pages (from-to)361-378
Number of pages18
Publication statusPublished - 1991

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