PNO–CI (pair‐natural‐orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. IV. The molecules N2, F2, C2H2, C2H4, and C2H6-Reference-Cited by-同舟云学术

PNO–CI (pair‐natural‐orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. IV. The molecules N2, F2, C2H2, C2H4, and C2H6

Published:1975-12 Issue:11 Volume:63 Page:4685-4694
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Ahlrichs R.,Lischka H.,Zurawski B.,Kutzelnigg W.

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.431254

Reference42 articles.

1. Direct Calculation of Approximate Natural Orbitals and Natural Expansion Coefficients of Atomic and Molecular Electronic Wavefunctions. II. Decoupling of the Pair Equations and Calculation of the Pair Correlation Energies for the Be and LiH Ground States

2. Ab initio calculations on small hydrides including electron correlation

3. PNO–CI Studies of electron correlation effects. I. Configuration expansion by means of nonorthogonal orbitals, and application to the ground state and ionized states of methane

4. PNO–CI Studies of electron correlation effects. I. Configuration expansion by means of nonorthogonal orbitals, and application to the ground state and ionized states of methane

5. Direct determination of pair natural orbitals

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