Analytic Energy Gradients and Spin Multiplicities for Orbital-Optimized Second-Order Perturbation Theory with Density-Fitting Approximation: An Efficient Implementation-Reference-Cited by-同舟云学术

Analytic Energy Gradients and Spin Multiplicities for Orbital-Optimized Second-Order Perturbation Theory with Density-Fitting Approximation: An Efficient Implementation

Published:2014-10-01 Issue:10 Volume:10 Page:4389-4399
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Bozkaya Uğur¹²

Affiliation:

1. Department of Chemistry, Atatürk University, Erzurum 25240, Turkey

2. Department of Chemistry, Middle East Technical University, Ankara 06800, Turkey

Funder

Türkiye Bilimsel ve Teknolojik Arastirma Kurumu

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct500634s

Reference77 articles.

1. The optimization of molecular orbitals for coupled cluster wavefunctions

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

3. Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset perturbation theory

4. Orbital-optimized third-order Møller-Plesset perturbation theory and its spin-component and spin-opposite scaled variants: Application to symmetry breaking problems

5. Symmetric and asymmetric triple excitation corrections for the orbital-optimized coupled-cluster doubles method: Improving upon CCSD(T) and CCSD(T)Λ: Preliminary application

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