Efficient Implementation of the Second-Order Quasidegenerate Perturbation Theory with Density-Fitting and Cholesky Decomposition Approximations: Is It Possible To Use Hartree–Fock Orbitals for a Multiconfigurational Perturbation Theory?

2019 ◽  
Vol 15 (8) ◽  
pp. 4415-4429 ◽  
Author(s):  
Uğur Bozkaya
Keyword(s):  
Perturbation Theory ◽  
Cholesky Decomposition ◽  
Efficient Implementation ◽  
Second Order ◽  
Hartree Fock ◽  
Density Fitting

Asymmetric Density Fitting with Modified Cholesky Decomposition Applied to Second-Order Electron Propagator

2020 ◽  
Vol 16 (3) ◽  
pp. 1597-1605
Author(s):  
Juan Felipe Huan Lew-Yee ◽  
Roberto Flores-Moreno ◽  
José Luis Morales ◽  
Jorge M. del Campo
Keyword(s):  
Cholesky Decomposition ◽  
Second Order ◽  
Electron Propagator ◽  
Modified Cholesky Decomposition ◽  
Density Fitting

Microsolvation of methylmercury: structures, energies, bonding and NMR constants (199Hg,13C and17O)

2016 ◽  
Vol 18 (3) ◽  
pp. 1537-1550 ◽  
Author(s):  
Edison Flórez ◽  
Alejandro F. Maldonado ◽  
Gustavo A. Aucar ◽  
Jorge David ◽  
Albeiro Restrepo
Keyword(s):  
Perturbation Theory ◽  
Second Order ◽  
Order Perturbation ◽  
Order Perturbation Theory ◽  
Water Molecules ◽  
Interaction Energies ◽  
Hartree Fock ◽  
Mp2 Calculations ◽  
Equilibrium Geometries ◽  
Second Order Perturbation Theory

Hartree–Fock (HF) and second order perturbation theory (MP2) calculations within the scalar and full relativistic frames were carried out in order to determine the equilibrium geometries and interaction energies between cationic methylmercury (CH3Hg+) and up to three water molecules.

Analytical energy gradients for second-order multireference perturbation theory using density fitting

2013 ◽  
Vol 138 (10) ◽  
pp. 104104 ◽  
Author(s):  
Werner Győrffy ◽  
Toru Shiozaki ◽  
Gerald Knizia ◽  
Hans-Joachim Werner
Keyword(s):  
Perturbation Theory ◽  
Second Order ◽  
Multireference Perturbation Theory ◽  
Density Fitting
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