Intermolecular Bond Lengths

Extrapolation to the Basis Set Limit on Uncorrected and BSSE-Corrected Potential Energy Hypersurfaces

Béla Paizs, Pedro Salvador, A. Császár, Miquel Duran, Sándor Suhai

Research output: Contribution to journalArticle

47 Citations (Scopus)

Abstract

Geometry optimizations were carried out for the (HF)2, (H2O)2, and HF-H2O intermolecular complexes using the MP2/aug-cc-pVXZ {X = 2, 3, 4, and 5} theoretical models on both the uncorrected and counterpoise (CP) corrected potential energy hypersurfaces (PES). Our results and the available literature data clearly show that extrapolation of intermolecular distances to the complete basis set (CBS) limit is satisfactory on PESs corrected for BSSE. On the other hand, one should avoid such extrapolations using data obtained from uncorrected PESs. Also, fixing intramolecular parameters at their experimental values could cause difficulties during the extrapolation. As the available literature data and our results clearly show, the MP2/aug-cc-pVXZ {X = 2, 3, 4} data series of intermolecular distances obtained from the CP-corrected surfaces can be safely used for the purpose of CBS extrapolations.

Original languageEnglish
Pages (from-to)196-207
Number of pages12
JournalJournal of Computational Chemistry
Volume22
Issue number2
Publication statusPublished - Jan 30 2001

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Limit Set
Bond length
Potential energy
Extrapolation
Hypersurface
Energy
Theoretical Model
Series
Geometry
Optimization

Keywords

  • Ab initio
  • Basis set limit
  • BSSE
  • CP-corrected
  • Intermolecular bond length

ASJC Scopus subject areas

  • Chemistry(all)
  • Safety, Risk, Reliability and Quality

Cite this

Intermolecular Bond Lengths : Extrapolation to the Basis Set Limit on Uncorrected and BSSE-Corrected Potential Energy Hypersurfaces. / Paizs, Béla; Salvador, Pedro; Császár, A.; Duran, Miquel; Suhai, Sándor.

In: Journal of Computational Chemistry, Vol. 22, No. 2, 30.01.2001, p. 196-207.

Research output: Contribution to journalArticle

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AU - Duran, Miquel

AU - Suhai, Sándor

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N2 - Geometry optimizations were carried out for the (HF)2, (H2O)2, and HF-H2O intermolecular complexes using the MP2/aug-cc-pVXZ {X = 2, 3, 4, and 5} theoretical models on both the uncorrected and counterpoise (CP) corrected potential energy hypersurfaces (PES). Our results and the available literature data clearly show that extrapolation of intermolecular distances to the complete basis set (CBS) limit is satisfactory on PESs corrected for BSSE. On the other hand, one should avoid such extrapolations using data obtained from uncorrected PESs. Also, fixing intramolecular parameters at their experimental values could cause difficulties during the extrapolation. As the available literature data and our results clearly show, the MP2/aug-cc-pVXZ {X = 2, 3, 4} data series of intermolecular distances obtained from the CP-corrected surfaces can be safely used for the purpose of CBS extrapolations.

AB - Geometry optimizations were carried out for the (HF)2, (H2O)2, and HF-H2O intermolecular complexes using the MP2/aug-cc-pVXZ {X = 2, 3, 4, and 5} theoretical models on both the uncorrected and counterpoise (CP) corrected potential energy hypersurfaces (PES). Our results and the available literature data clearly show that extrapolation of intermolecular distances to the complete basis set (CBS) limit is satisfactory on PESs corrected for BSSE. On the other hand, one should avoid such extrapolations using data obtained from uncorrected PESs. Also, fixing intramolecular parameters at their experimental values could cause difficulties during the extrapolation. As the available literature data and our results clearly show, the MP2/aug-cc-pVXZ {X = 2, 3, 4} data series of intermolecular distances obtained from the CP-corrected surfaces can be safely used for the purpose of CBS extrapolations.

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