Ab initio Hartree- Fock calculations of the interaction energy of bimolecular complexes

Cory C. Pye, Raymond A. Poirier, Dake Yu, P. Surján

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

A systematic study of basis set superposition error (BSSE)-free Hartree-Fock interaction energies for bimolecular complexes has been carried out. The BSSE corrections were performed using Mayer's chemical Hamiltonian approach with conventional energy (CHA/CE) and compared with the Boys-Bernardi counterpoise correction scheme. A total of 46 different basis sets were used, ranging from minimal to large polarized (13s8p2dlf/8s2pld)/ [8s5p2dlf/5s2pld] basis sets, on a total of eight systems containing hydrogen and first-row atoms only. The convergence of the BSSE-free interaction energy is studied as a function of basis set size. Corrected interaction energies are generally converged once polarization functions are added. Systems could be classified into two types depending on the presence or absence of multiple bonds. The limiting behavior of the interaction energy and the BSSE content as N → ∞ for Pople's STO-NG, N-21 G and N-31G basis sets, was predicted by Wynn's epsilon method. A full study of p, d, and f polarization functions was carried out using the fixed (13s8p/8s)/[8s5p/5s] basis as a starting point.

Original languageEnglish
Pages (from-to)239-259
Number of pages21
JournalJournal of Molecular Structure: THEOCHEM
Volume307
Issue numberC
DOIs
Publication statusPublished - Apr 20 1994

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Hydrogen
Polarization
Hamiltonians
interactions
Error correction
energy
polarization
Atoms
hydrogen
atoms

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

Ab initio Hartree- Fock calculations of the interaction energy of bimolecular complexes. / Pye, Cory C.; Poirier, Raymond A.; Yu, Dake; Surján, P.

In: Journal of Molecular Structure: THEOCHEM, Vol. 307, No. C, 20.04.1994, p. 239-259.

Research output: Contribution to journalArticle

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