NDDO fragment self‐consistent field approximation for large electronic systems

G. Ferenczy, Jean‐Louis ‐L Rivail, P. Surján, G. Náray-Szabó

Research output: Contribution to journalArticle

76 Citations (Scopus)

Abstract

A semi‐empirical NDDO method, generalized from a similar scheme at the CNDO/2 level developed previously, is presented to treat very large molecules. The extended molecular system is divided into a relatively small subsystem where substantial chemical changes take place and an environment remaining more‐or‐less unperturbed during the process. Expanding the wave function on an atomic hybrid basis an SCF procedure is performed for the subsystem in the field of the iteratively determined electronic distribution of the environment. A computer program has been written for the IBM RISC System/6000 530 computer and several test calculations were done for a variety of large classical molecules, like substituted aliphatic hydrocarbons, water oligomers, and a heptapeptide. Protonation energies, proton transfer potential curves, rotational barriers, atomic net charges, and HOMO and LUMO energies, as computed by the exact version of the NDDO method, are fairly well reproduced by our approximation if the subsystem is appropriately defined. © 1992 by John Wiley & Sons, Inc.

Original languageEnglish
Pages (from-to)830-837
Number of pages8
JournalJournal of Computational Chemistry
Volume13
Issue number7
DOIs
Publication statusPublished - 1992

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Fragment
Subsystem
Electronics
Reduced instruction set computing
Molecules
Proton transfer
Protonation
Approximation
Wave functions
Hydrocarbons
Oligomers
Computer program listings
Computer systems
Energy
Wave Function
Water
Charge
Curve

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

Cite this

NDDO fragment self‐consistent field approximation for large electronic systems. / Ferenczy, G.; Rivail, Jean‐Louis ‐L; Surján, P.; Náray-Szabó, G.

In: Journal of Computational Chemistry, Vol. 13, No. 7, 1992, p. 830-837.

Research output: Contribution to journalArticle

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