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Theoretical treatment of predissociation in the A 2Sigma+, B 2Pi, and C 2Sigma+ states of HeH
Theoretical calculations have been carried out on the predissociation of the A 2+ state of HeH by radial coupling to the ground state, X 2+, of the B 2 state by rotational coupling to X 2+, and of the...
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Gaussian functions in Hylleraas-configuration interaction calculations: Potential curves for the e 3[summation]<sup> + </sup><sub>u</sub> and the f 3[summation]<sup> + </sup><sub>u</sub> states of hydrogen
The explicitly correlated wave function method (Hylleraas-CI) with Cartesian Gaussian basis sets has been used to calculate the potential curve for the e3 + u" align="middle"/> and f 3 + u" align="mid...

Coupled cluster energy derivatives. Analytic Hessian for the closed-shell coupled cluster singles and doubles wave function: Theory and applications

J. Chem. Phys. 92, 4924 (1990); doi:10.1063/1.457710

Issue Date: 15 April 1990

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Henrik Koch, Hans Jørgen Aa. Jensen, and Poul Jørgensen
Department of Chemistry, Aarhus University, DK-8000 Aarhus C, Denmark

Trygve Helgaker
Department of Chemistry, University of Oslo, Blindern, N-0315 Oslo 3, Norway

Gustavo E. Scuseria and Henry F. Schaefer III
Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602
Expressions for coupled cluster molecular energy derivatives up to third order are presented and the molecular gradient and Hessian are implemented in a computer code for the CCSD wave function. Sample calculations on water and hydrogen peroxide indicate that significant savings are obtained by calculating the Hessian analytically rather than by finite differences. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 10 August 1989; accepted 7 November 1989
Permalink: http://link.aip.org/link/?JCPSA6/92/4924/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.20.Ej
    Electronic structure of atoms and molecules: theory Specific calculations and results Ab initio MO calculations
  • 31.20.Tz
    Electronic structure of atoms and molecules: theory Specific calculations and results Electron correlation and CI calculations
  • YEAR: 1990

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
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