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Analytical second derivatives of two electron integrals over s and p Cartesian Gaussians
An efficient algorithm for computing second derivatives of two electron integrals is outlined and has been coded for s- and p-type Cartesian Gaussians. This method is an extension of a previous algori...
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Hund's rule and singlet–triplet energy differences for the lowest npi* states of formaldehyde, H2CO
Multireference single and double substitution configuration interaction calculations have been carried out for the 1A and 3A states arising from the lowest n* excitation of formaldehyde. In order to p...

Ordering of the O–O stretching vibrational frequencies in ozone

J. Chem. Phys. 90, 5635 (1989); doi:10.1063/1.456417

Issue Date: 15 May 1989

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Gustavo E. Scuseria, Timothy J. Lee, Andrew C. Scheiner, and Henry F. Schaefer III
Center for Computational Quantum Chemistry, School of Chemical Sciences, University of Georgia, Athens, Georgia 30602 and Department of Theoretical Chemistry, University Chemical Labortory, Lensfield Road, Cambridge CB2 1EW, England and Eloret Institute, Sunnyvale, California 94087
The ordering of nu1 and nu3 for O3 is incorrectly predicted by most theoretical methods, including some very high level methods. The first systematic electron correlation method based on one-reference configuration to solve this problem is the coupled cluster single and double excitation (CCSD) method. However, a relatively large basis set, triple zeta plus double polarization (TZ+2P), is required. Comparison with other theoretical methods is made. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 28 November 1988; accepted 6 February 1989
Permalink: http://link.aip.org/link/?JCPSA6/90/5635/1
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KEYWORDS and PACS

Keywords
PACS
  • 33.10.Gx
    Molecular spectra and interactions of molecules with photons Calculation of molecular spectra Vibrational analysis
  • 33.10.Cs
    Molecular spectra and interactions of molecules with photons Calculation of molecular spectra Calculational methods (including new theoretical techniques and applications of group theory)
  • 31.20.Tz
    Electronic structure of atoms and molecules: theory Specific calculations and results Electron correlation and CI calculations
  • YEAR: 1988-89

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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REFERENCES (22)
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