A new direct MP2 gradient algorithm with implementation on a massively parallel computer
Author:
Publisher
Elsevier BV
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Reference19 articles.
1. Note on an Approximation Treatment for Many-Electron Systems
2. Ab initio molecular orbital theory;Hehre,1986
3. Many-Body Perturbation Theory and Coupled Cluster Theory for Electron Correlation in Molecules
4. MP2 energy evaluation by direct methods
5. Avoiding the integral storage bottleneck in LCAO calculations of electron correlation
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3. Analytical gradients for tensor hyper-contracted MP2 and SOS-MP2 on graphical processing units;The Journal of Chemical Physics;2017-10-28
4. The molecular gradient using the divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation theory: The DEC-RI-MP2 gradient;The Journal of Chemical Physics;2016-07-14
5. Spin-Unrestricted Second-Order Møller–Plesset (MP2) Forces for the Condensed Phase: From Molecular Radicals to F-Centers in Solids;Journal of Chemical Theory and Computation;2016-04-06
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