Deriving gradient formulae for SCF methods by using Brillouin-type theorems. Gradient in the HPHF method

M. Belén Ruiz, István Mayer

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

It is discussed that the derivation of different SCF-type equations through the relevant (generalized) Brillouin theorems can be utilized to obtain the energy gradients of the method studied. This is illustrated for the case of the UHF method and used to obtain the gradient formula applicable in the framework of the half-projected Hartree-Fock method. The approach should also be applicable to MC-SCF theories.

Original languageEnglish
Pages (from-to)217-228
Number of pages12
JournalChemical Physics Letters
Volume236
Issue number3
DOIs
Publication statusPublished - Apr 13 1995

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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