A decomposition of the total energy at the HF-SCF and at several levels of correlation II. A study of the interaction of (H2O)2 and (HF)2 systems

E. Kapuy, C. Kozmutza, L. Óvári

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4 Citations (Scopus)

Abstract

The separated molecular orbitals (SMOs) for the(H2O)2 and (HF)2 dimers were investigated using several basis sets. Special attention was paid to comparisons with applications of the counter-poise (CP)-method. Studying the HF-SCF results for the SMOs determined in the supersystems (SM) and in the CP-corrected systems, respectively, it can be shown unambigously that the SMO scheme implies the beneficial effect of the basis set superposition (EBSS). Using the SMO-LMBPT scheme, and comparing the net and the charge transfer contributions of the intramolecular parts of the SMOs to the correlation energy at second order (MP2), both for the SM- and CP-systems, the results suggest that the SMO-LMBPT scheme suitably takes into account the EBBS. This allows a similar conclusion to that obtained in Part I to be drawn: the transferability of the correlation energy components makes the CP calculations unnecessary.

Original languageEnglish
Pages (from-to)143-151
Number of pages9
JournalJournal of Molecular Structure: THEOCHEM
Volume422
Issue number1-3
Publication statusPublished - Jan 12 1998

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Molecular orbitals
self consistent fields
molecular orbitals
Decomposition
decomposition
counters
interactions
energy
Dimers
Charge transfer
dimers
charge transfer

Keywords

  • Energy decomposition
  • Separated molecular orbitals

ASJC Scopus subject areas

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

Cite this

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T1 - A decomposition of the total energy at the HF-SCF and at several levels of correlation II. A study of the interaction of (H2O)2 and (HF)2 systems

AU - Kapuy, E.

AU - Kozmutza, C.

AU - Óvári, L.

PY - 1998/1/12

Y1 - 1998/1/12

N2 - The separated molecular orbitals (SMOs) for the(H2O)2 and (HF)2 dimers were investigated using several basis sets. Special attention was paid to comparisons with applications of the counter-poise (CP)-method. Studying the HF-SCF results for the SMOs determined in the supersystems (SM) and in the CP-corrected systems, respectively, it can be shown unambigously that the SMO scheme implies the beneficial effect of the basis set superposition (EBSS). Using the SMO-LMBPT scheme, and comparing the net and the charge transfer contributions of the intramolecular parts of the SMOs to the correlation energy at second order (MP2), both for the SM- and CP-systems, the results suggest that the SMO-LMBPT scheme suitably takes into account the EBBS. This allows a similar conclusion to that obtained in Part I to be drawn: the transferability of the correlation energy components makes the CP calculations unnecessary.

AB - The separated molecular orbitals (SMOs) for the(H2O)2 and (HF)2 dimers were investigated using several basis sets. Special attention was paid to comparisons with applications of the counter-poise (CP)-method. Studying the HF-SCF results for the SMOs determined in the supersystems (SM) and in the CP-corrected systems, respectively, it can be shown unambigously that the SMO scheme implies the beneficial effect of the basis set superposition (EBSS). Using the SMO-LMBPT scheme, and comparing the net and the charge transfer contributions of the intramolecular parts of the SMOs to the correlation energy at second order (MP2), both for the SM- and CP-systems, the results suggest that the SMO-LMBPT scheme suitably takes into account the EBBS. This allows a similar conclusion to that obtained in Part I to be drawn: the transferability of the correlation energy components makes the CP calculations unnecessary.

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