The general atomic and molecular electronic structure system hondo: Version 7.0

Michel Dupuis, J. D. Watts, H. O. Villar, G. J B Hurst

Research output: Contribution to journalArticle

75 Citations (Scopus)

Abstract

We describe a computer program for ab initio quantum mechanical calculations of atomic and molecular wavefunctions and energies. Capabilities for the calculation of energy gradients and second derivatives with respect to nuclear coordinates are provided for several types of wavefunctions. Calculations of many molecular properties based on the electron density are possible. The program contains automated algorithms for the determination of equilibrium structures, saddle points, reaction pathways, vibrational spectra including infrared and Raman intensities. We illustrate the capabilities of the program by highlighting research problems recently investigated with the present program.

Original languageEnglish
Pages (from-to)415-425
Number of pages11
JournalComputer Physics Communications
Volume52
Issue number3
DOIs
Publication statusPublished - 1989

Fingerprint

Molecular electronics
molecular electronics
Molecular structure
Electronic structure
Wave functions
electronic structure
electronics
molecular properties
Vibrational spectra
saddle points
vibrational spectra
Carrier concentration
Computer program listings
Infrared radiation
Derivatives
computer programs
gradients
energy

ASJC Scopus subject areas

  • Computer Science Applications
  • Physics and Astronomy(all)

Cite this

The general atomic and molecular electronic structure system hondo : Version 7.0. / Dupuis, Michel; Watts, J. D.; Villar, H. O.; Hurst, G. J B.

In: Computer Physics Communications, Vol. 52, No. 3, 1989, p. 415-425.

Research output: Contribution to journalArticle

Dupuis, Michel ; Watts, J. D. ; Villar, H. O. ; Hurst, G. J B. / The general atomic and molecular electronic structure system hondo : Version 7.0. In: Computer Physics Communications. 1989 ; Vol. 52, No. 3. pp. 415-425.
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