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Title: An improved generator coordinate Hartree-Fock method applied to the choice of contracted Gaussian basis sets for first-row diatomic molecules

Abstract

Accurate Gaussian basis sets (18s for Li and Be and 20s11p for the atoms from B to Ne) for the first-row atoms, generated with an improved generator coordinate Hartree-Fock method, were contracted and enriched with polarization functions. These basis sets were tested for B{sub 2}, C{sub 2}, BeO, Cn{sup {minus}}, LiF, N{sub 2}, CO, BF, NO{sup +}, O{sub 2}, and F{sub 2}. At the Hartree-Fock (HP), second-order Moeller-Plesset (MP2), fourth-order Moeller-Plesset (MP4), and density functional theory (DFT) levels, the dipole moments, bond lengths, and harmonic vibrational frequencies were studied, and at the MP2, MP4, and DFT levels, the dissociation energies were evaluated and compared with the corresponding experimental values and with values obtained using other contracted Gaussian basis sets and numerical HF calculations. For all diatomic molecules studied, the differences between the total energies, obtained with the largest contracted basis set [6s5p3d1f], and those calculated with the numerical HF methods were always less than 3.2 mhartree.

Authors:
; ;
Publication Date:
Research Org.:
Univ. Federal do Espirito Santo, Vitoria (BR)
OSTI Identifier:
20030387
Resource Type:
Journal Article
Journal Name:
International Journal of Quantum Chemistry
Additional Journal Information:
Journal Volume: 78; Journal Issue: 1; Other Information: PBD: 15 May 2000; Journal ID: ISSN 0020-7608
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; MOLECULES; HARTREE-FOCK METHOD; BORON; CARBON; CARBON NITRIDES; LITHIUM FLUORIDES; NITROGEN; CARBON MONOXIDE; BORON FLUORIDES; NITRIC OXIDE; OXYGEN; FLUORINE; DIPOLE MOMENTS; DISSOCIATION ENERGY; MOLECULAR STRUCTURE; BOND LENGTHS

Citation Formats

Pinheiro, J.C., Jorge, F.E., and Castro, E.V.R. de. An improved generator coordinate Hartree-Fock method applied to the choice of contracted Gaussian basis sets for first-row diatomic molecules. United States: N. p., 2000. Web. doi:10.1002/(SICI)1097-461X(2000)78:1<15::AID-QUA3>3.3.CO;2-9.
Pinheiro, J.C., Jorge, F.E., & Castro, E.V.R. de. An improved generator coordinate Hartree-Fock method applied to the choice of contracted Gaussian basis sets for first-row diatomic molecules. United States. doi:10.1002/(SICI)1097-461X(2000)78:1<15::AID-QUA3>3.3.CO;2-9.
Pinheiro, J.C., Jorge, F.E., and Castro, E.V.R. de. Mon . "An improved generator coordinate Hartree-Fock method applied to the choice of contracted Gaussian basis sets for first-row diatomic molecules". United States. doi:10.1002/(SICI)1097-461X(2000)78:1<15::AID-QUA3>3.3.CO;2-9.
@article{osti_20030387,
title = {An improved generator coordinate Hartree-Fock method applied to the choice of contracted Gaussian basis sets for first-row diatomic molecules},
author = {Pinheiro, J.C. and Jorge, F.E. and Castro, E.V.R. de},
abstractNote = {Accurate Gaussian basis sets (18s for Li and Be and 20s11p for the atoms from B to Ne) for the first-row atoms, generated with an improved generator coordinate Hartree-Fock method, were contracted and enriched with polarization functions. These basis sets were tested for B{sub 2}, C{sub 2}, BeO, Cn{sup {minus}}, LiF, N{sub 2}, CO, BF, NO{sup +}, O{sub 2}, and F{sub 2}. At the Hartree-Fock (HP), second-order Moeller-Plesset (MP2), fourth-order Moeller-Plesset (MP4), and density functional theory (DFT) levels, the dipole moments, bond lengths, and harmonic vibrational frequencies were studied, and at the MP2, MP4, and DFT levels, the dissociation energies were evaluated and compared with the corresponding experimental values and with values obtained using other contracted Gaussian basis sets and numerical HF calculations. For all diatomic molecules studied, the differences between the total energies, obtained with the largest contracted basis set [6s5p3d1f], and those calculated with the numerical HF methods were always less than 3.2 mhartree.},
doi = {10.1002/(SICI)1097-461X(2000)78:1<15::AID-QUA3>3.3.CO;2-9},
journal = {International Journal of Quantum Chemistry},
issn = {0020-7608},
number = 1,
volume = 78,
place = {United States},
year = {2000},
month = {5}
}