Gaussian basis sets for use in correlated molecular calculations.  Sextuple zeta and augmented sextuple zeta correlation consistent basis sets for aluminum through argon

Tanja Van Mourik, Thom H. Dunning, Jr.

Research output: Contribution to journalArticlepeer-review

130 Citations (Scopus)

Abstract

Standard and augmented correlation consistent sextuple zeta (cc-pV6Z and aug-cc-pV6Z) basis sets have been determined for the second-row atoms aluminum through argon. Using these sets, dissociation energies and spectroscopic constants for the ground states of HCl, PN, and P-2 have been calculated using several theoretical methods, including Moller-Plesset perturbation theory, coupled cluster theory, and multireference configuration interaction theory (MRCI). The aug-cc-pV6Z and cc-pVbZ sets yield dissociation energies that are estimated to be within 0.1-0.2 kcal/mol of the complete basis set limit for HCl and within 1-1.5 kcal/mol for PN and P-2. The MRCI and CCSD(T) methods are found to give the most Consistently reliable results for the spectroscopic constants of all three species investigated. Use of the counterpoise correction improves the convergence behavior of the spectroscopic constants with increasing n for both the cc-pVnZ and aug-cc-pVnZ sets and should allow more accurate estimates of the complete basis set Limit to be predicted. (C) 2000 John Wiley & Sons, Inc.

Original languageEnglish
Pages (from-to)205-221
Number of pages17
JournalInternational Journal of Quantum Chemistry
Volume76
Publication statusPublished - 15 Jan 2000

Keywords

  • Gaussian basis sets
  • correlated calculations
  • Moller-Plesset perturbation theory
  • coupled cluster theory
  • multireference configuration interaction method
  • Al
  • Si
  • As
  • S
  • Cl
  • Ar
  • CONFIGURATION-INTERACTION CALCULATIONS
  • ELECTRON CORRELATION-ENERGY
  • PLESSET PERTURBATION-THEORY
  • COUPLED-CLUSTER SINGLE
  • WAVE-FUNCTIONS
  • BENCHMARK CALCULATIONS
  • TRIPLE SUBSTITUTIONS
  • DISSOCIATION-ENERGY
  • DIATOMIC-MOLECULES
  • ATOMS

Fingerprint

Dive into the research topics of 'Gaussian basis sets for use in correlated molecular calculations.  Sextuple zeta and augmented sextuple zeta correlation consistent basis sets for aluminum through argon'. Together they form a unique fingerprint.

Cite this