Orbital-optimized coupled-electron pair theory and its analytic gradients: Accurate equilibrium geometries, harmonic vibrational frequencies, and hydrogen transfer reactions-Reference-Cited by-同舟云学术

Orbital-optimized coupled-electron pair theory and its analytic gradients: Accurate equilibrium geometries, harmonic vibrational frequencies, and hydrogen transfer reactions

Published:2013-08-07 Issue:5 Volume:139 Page:054104
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Bozkaya Uğur,Sherrill C. David

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.4816628

Reference108 articles.

1. On the evaluation of analytic energy derivatives for correlated wave functions

2. Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in O4+

3. Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster doubles model

4. Excited states theory for optimized orbitals and valence optimized orbitals coupled-cluster doubles models

5. Second-order perturbation corrections to singles and doubles coupled-cluster methods: General theory and application to the valence optimized doubles model

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