Complete OSV-MP2 Analytical Gradient Theory for Molecular Structure and Dynamics Simulations-Reference-Cited by-同舟云学术

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Complete OSV-MP2 Analytical Gradient Theory for Molecular Structure and Dynamics Simulations

Published:2019-12-09 Issue:1 Volume:16 Page:196-210
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Zhou Ruiyi¹,Liang Qiujiang¹,Yang Jun¹^ORCID

Affiliation:

1. Department of Chemistry, The University of Hong Kong, Hong Kong SAR, P. R. China

Funder

Research Grants Council, University Grants Committee

Department of Chemistry, University of Hong Kong

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00806

Reference88 articles.

1. Linear-Scaling Techniques in Computational Chemistry and Physics

2. Fragmentation

3. Pseudospectral Mo/ller–Plesset perturbation theory through third order

4. Linear scaling second-order Moller–Plesset theory in the atomic orbital basis for large molecular systems

5. Local weak pairs spectral and pseudospectral singles and doubles configuration interaction

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1. Analytic Gradients for Density Fitting MP2 Using Natural Auxiliary Functions;The Journal of Physical Chemistry A;2024-07-29

2. Performant automatic differentiation of local coupled cluster theories: Response properties and ab initio molecular dynamics;The Journal of Chemical Physics;2024-07-01

3. Quasi-degenerate extension of local N-electron valence state perturbation theory with pair-natural orbital method based on localized virtual molecular orbitals;The Journal of Chemical Physics;2024-05-16

4. Analytical Gradient Using Cluster-in-Molecule RI-MP2 Method for the Geometry Optimizations of Large Systems;Journal of Chemical Theory and Computation;2024-04-16

5. Making quantum chemistry compressive and expressive: Toward practical ab‐initio simulation;WIREs Computational Molecular Science;2024-03

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