Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: Theory and application to the study of chromium dimer

Yuki Kurashige; Takeshi Yanai

doi:10.1063/1.3629454

Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: Theory and application to the study of chromium dimer

The Journal of Chemical Physics ◽

10.1063/1.3629454 ◽

2011 ◽

Vol 135 (9) ◽

pp. 094104 ◽

Cited By ~ 193

Author(s):

Yuki Kurashige ◽

Takeshi Yanai

Keyword(s):

Perturbation Theory ◽

Renormalization Group ◽

Function Theory ◽

Density Matrix Renormalization Group ◽

Density Matrix Renormalization ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Group Self ◽

Second Order Perturbation Theory

Download Full-text

Approximate Analytical Gradients and Nonadiabatic Couplings for the State-Average Density Matrix Renormalization Group Self-Consistent-Field Method

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00969 ◽

2019 ◽

Vol 15 (12) ◽

pp. 6724-6737 ◽

Cited By ~ 6

Author(s):

Leon Freitag ◽

Yingjin Ma ◽

Alberto Baiardi ◽

Stefan Knecht ◽

Markus Reiher

Keyword(s):

Field Method ◽

Average Density ◽

Density Matrix Renormalization Group ◽

Density Matrix Renormalization ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Analytical Gradients ◽

Group Self ◽

State Average

Download Full-text

Second-Order Self-Consistent-Field Density-Matrix Renormalization Group

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.6b01118 ◽

2017 ◽

Vol 13 (6) ◽

pp. 2533-2549 ◽

Cited By ~ 31

Author(s):

Yingjin Ma ◽

Stefan Knecht ◽

Sebastian Keller ◽

Markus Reiher

Keyword(s):

Renormalization Group ◽

Density Matrix ◽

Second Order ◽

Density Matrix Renormalization Group ◽

Field Density ◽

Density Matrix Renormalization ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Download Full-text

The density matrix renormalization group self-consistent field method: Orbital optimization with the density matrix renormalization group method in the active space

The Journal of Chemical Physics ◽

10.1063/1.2883981 ◽

2008 ◽

Vol 128 (14) ◽

pp. 144116 ◽

Cited By ~ 120

Author(s):

Dominika Zgid ◽

Marcel Nooijen

Keyword(s):

Renormalization Group ◽

Density Matrix ◽

Field Method ◽

Group Method ◽

Density Matrix Renormalization Group ◽

Orbital Optimization ◽

Density Matrix Renormalization ◽

Consistent Field ◽

Self Consistent Field ◽

Group Self

Download Full-text

Multistate Complete-Active-Space Second-Order Perturbation Theory Based on Density Matrix Renormalization Group Reference States

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00735 ◽

2017 ◽

Vol 13 (10) ◽

pp. 4829-4840 ◽

Cited By ~ 31

Author(s):

Takeshi Yanai ◽

Masaaki Saitow ◽

Xiao-Gen Xiong ◽

Jakub Chalupský ◽

Yuki Kurashige ◽

...

Keyword(s):

Perturbation Theory ◽

Renormalization Group ◽

Density Matrix ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Density Matrix Renormalization Group ◽

Complete Active Space ◽

Active Space ◽

Density Matrix Renormalization ◽

Second Order Perturbation Theory

Download Full-text

Second-Order Perturbation Theory for Generalized Active Space Self-Consistent-Field Wave Functions

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.6b00382 ◽

2016 ◽

Vol 12 (7) ◽

pp. 3208-3213 ◽

Cited By ~ 30

Author(s):

Dongxia Ma ◽

Giovanni Li Manni ◽

Jeppe Olsen ◽

Laura Gagliardi

Keyword(s):

Perturbation Theory ◽

Wave Functions ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Field Wave ◽

Second Order Perturbation Theory

Download Full-text

Low-Lying Electromeric States in Chloro-Ligated Iron(IV)-Oxo Porphyrin as a Model for Compound I, Studied with Second-Order Perturbation Theory Based on Density Matrix Renormalization Group

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00166 ◽

2019 ◽

Vol 15 (5) ◽

pp. 3033-3043 ◽

Cited By ~ 11

Author(s):

Quan Manh Phung ◽

Kristine Pierloot

Keyword(s):

Perturbation Theory ◽

Renormalization Group ◽

Density Matrix ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Density Matrix Renormalization Group ◽

Compound I ◽

Density Matrix Renormalization ◽

Second Order Perturbation Theory

Download Full-text

Different forms of the zeroth-order Hamiltonian in second-order perturbation theory with a complete active space self-consistent field reference function

Theoretica Chimica Acta ◽

10.1007/s002140050085 ◽

1995 ◽

Vol 91 (1) ◽

pp. 31 ◽

Cited By ~ 9

Author(s):

K. Andersson

Keyword(s):

Perturbation Theory ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Zeroth Order ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Second Order Perturbation Theory

Download Full-text

Complete Active Space Self-Consistent Field Second-Order Perturbation Theory (CASPT2)

IUPAC Standards Online ◽

10.1515/iupac.71.0257 ◽

2016 ◽

Author(s):

Vladimir I. Minkin

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Second Order Perturbation Theory

Download Full-text

Complete Active Space Self-Consistent Field Second-Order Perturbation Theory (CASPT2)

IUPAC Standards Online ◽

10.1515/iupac.79.0118 ◽

2016 ◽

Author(s):

S. E. Braslavsky

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Second Order Perturbation Theory

Download Full-text

The choice of a zeroth‐order Hamiltonian for second‐order perturbation theory with a complete active space self‐consistent‐field reference function

The Journal of Chemical Physics ◽

10.1063/1.469539 ◽

1995 ◽

Vol 102 (12) ◽

pp. 4909-4918 ◽

Cited By ~ 204

Author(s):

Kenneth G. Dyall

Keyword(s):

Perturbation Theory ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Zeroth Order ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Second Order Perturbation Theory

Download Full-text