Comparison of basis set superposition error corrected perturbation theories for calculating intermodular interaction energies

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Abstract

Recently, two different but conceptually similar basis set superposition error (BSSE) free second-order perturbation theoretical schemes were developed by us that are being based on the chemical Hamiltonian approach (CHA). Using these CHA-MP2 and CHA-PT2 methods, a comparison is made between the a posteriori and a priori BSSE correction schemes at the correlated level. Sample calculations are presented for four hydrogen bonded complexes (HF · · H3N, HF · · H2O, H2S · · HF, and H2O · · HCl) in nine different basis sets (from 6-31G to TZV ** + + ). The results show that the BSSE content is very significant in the interaction energy if electron correlation is accounted for, so removing the BSSE is very important. The differences of the two perturbational theories discussed are connected solely with the different one electron orbital sets used for building up the unperturbed single determinant wave function.

Original languageEnglish
Pages (from-to)274-283
Number of pages10
JournalJournal of Computational Chemistry
Volume20
Issue number2
Publication statusPublished - Jan 30 1999

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Keywords

  • Basis set superposition error
  • Chemical Hamiltonian approach
  • Intermolecular interaction energies
  • Perturbation theories

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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