LocalSCF method for semiempirical quantum-chemical calculation of ultralarge biomolecules

N. A. Anikin, Victor Anisimov, V. L. Bugaenko, V. V. Bobrikov, A. M. Andreyev

Research output: Contribution to journalArticle

Abstract

A linear-scaling semiempirical method, LocalSCF, was proposed for the economical quantum-chemical calculations of very large molecular systems. The self-consistent field task was resolved by the method through the finite atomic expansion of weakly nonorthogonal localized molecular orbitals (LMO). A computer program was written for the practical verification of the computational efficiency of the LocalSCF functional. The results show that the variational nature of the method permits the acquisition, with reasonable accuracy, of molecular properties using compact LMOs.

Original languageEnglish (US)
Pages (from-to)1266-1270
Number of pages5
JournalJournal of Chemical Physics
Volume121
Issue number3
DOIs
StatePublished - Jul 15 2004
Externally publishedYes

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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    Anikin, N. A., Anisimov, V., Bugaenko, V. L., Bobrikov, V. V., & Andreyev, A. M. (2004). LocalSCF method for semiempirical quantum-chemical calculation of ultralarge biomolecules. Journal of Chemical Physics, 121(3), 1266-1270. https://doi.org/10.1063/1.1764496