Bond orbital framework for rapid calculation of environmental effects on molecular potential surfaces

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A procedure is outlined to calculate rapidly potential surfaces of very large (bio) molecules. Using strictly localized orbitals as a basis set, the molecule is divided into a central part, treated at the SCF level, and the environment where the strictly localized character of the orbitals is maintained. Conformation of the active serine sidechain in α-chymotrypsin is discussed.

Original languageEnglish
Pages (from-to)499-501
Number of pages3
JournalChemical Physics Letters
Issue number4
Publication statusPublished - Apr 15 1983


ASJC Scopus subject areas

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

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