A new program for effective one-electron (EHMO - ASED) calculations

G. Tasi, Fujio Mizukami, I. Pálinkó

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

A new efficient FORTRAN program with general applicability has been presented for performing effective one-electron quantum chemical (EHMO - ASED) calculations. It has also been shown that, using this program, a well-parameterized one-electron model can afford reliable equilibrium molecular geometries, permanent electric dipole moment vectors and total energies in a very short time. A FORTRAN program for performing the parameterization of an effective one-electron quantum chemical model has also been developed.

Original languageEnglish
Pages (from-to)319-325
Number of pages7
JournalComputers and Chemistry
Volume21
Issue number5
Publication statusPublished - 1997

Fingerprint

D.3.2 [Programming Languages]: Language Classifications - Fortran
Electrons
Electron
Electric dipole moments
Chemical Models
Parameterization
Dipole
Moment
Geometry
Energy
Model

Keywords

  • Ab initio calculations
  • Aliphatic alkane molecules
  • AM1 results
  • Effective one-electron models
  • EHMO - ASED methods
  • FORTRAN programs

ASJC Scopus subject areas

  • Applied Microbiology and Biotechnology
  • Biotechnology
  • Chemical Engineering(all)

Cite this

A new program for effective one-electron (EHMO - ASED) calculations. / Tasi, G.; Mizukami, Fujio; Pálinkó, I.

In: Computers and Chemistry, Vol. 21, No. 5, 1997, p. 319-325.

Research output: Contribution to journalArticle

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