Nonorthogonal orbital based n-body reduced density matrices and their applications to valence bond theory. III. Second-order perturbation theory using valence bond self-consistent field function as reference

Zhenhua Chen; Xun Chen; Fuming Ying; Junjing Gu; Huaiyu Zhang; Wei Wu

doi:10.1063/1.4896534

Nonorthogonal orbital based n-body reduced density matrices and their applications to valence bond theory. III. Second-order perturbation theory using valence bond self-consistent field function as reference

The Journal of Chemical Physics ◽

10.1063/1.4896534 ◽

2014 ◽

Vol 141 (13) ◽

pp. 134118 ◽

Cited By ~ 20

Author(s):

Zhenhua Chen ◽

Xun Chen ◽

Fuming Ying ◽

Junjing Gu ◽

Huaiyu Zhang ◽

...

Keyword(s):

Valence Bond ◽

Density Matrices ◽

Field Function ◽

Valence Bond Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Bond Theory ◽

Reduced Density ◽

Second Order Perturbation Theory

Download Full-text

Nonorthogonal orbital basedN-body reduced density matrices and their applications to valence bond theory. I. Hamiltonian matrix elements between internally contracted excited valence bond wave functions

The Journal of Chemical Physics ◽

10.1063/1.4801631 ◽

2013 ◽

Vol 138 (16) ◽

pp. 164119 ◽

Cited By ~ 23

Author(s):

Zhenhua Chen ◽

Xun Chen ◽

Wei Wu

Keyword(s):

Valence Bond ◽

Wave Functions ◽

Hamiltonian Matrix ◽

Matrix Elements ◽

Density Matrices ◽

Reduced Density Matrices ◽

Valence Bond Theory ◽

Bond Theory ◽

Reduced Density

Download Full-text

Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. IV. The automatic implementation of the Hessian based VBSCF method

The Journal of Chemical Physics ◽

10.1063/1.4901729 ◽

2014 ◽

Vol 141 (19) ◽

pp. 194113 ◽

Cited By ~ 12

Author(s):

Xun Chen ◽

Zhenhua Chen ◽

Wei Wu

Keyword(s):

Valence Bond ◽

Density Matrices ◽

Reduced Density Matrices ◽

Valence Bond Theory ◽

Bond Theory ◽

Reduced Density

Download Full-text

Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. II. An efficient algorithm for matrix elements and analytical energy gradients in VBSCF method

The Journal of Chemical Physics ◽

10.1063/1.4801632 ◽

2013 ◽

Vol 138 (16) ◽

pp. 164120 ◽

Cited By ~ 35

Author(s):

Zhenhua Chen ◽

Xun Chen ◽

Wei Wu

Keyword(s):

Efficient Algorithm ◽

Valence Bond ◽

Matrix Elements ◽

Density Matrices ◽

Reduced Density Matrices ◽

Valence Bond Theory ◽

Bond Theory ◽

Reduced Density

Download Full-text

Correlated self-consistent field function for two paired electrons

Il Nuovo Cimento B ◽

10.1007/bf02712337 ◽

1967 ◽

Vol 51 (1) ◽

pp. 213-216 ◽

Cited By ~ 1

Author(s):

E. Santos

Keyword(s):

Field Function ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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

Numerical Single‐Center Self‐Consistent‐Field Function for the Hydrogen Molecule

The Journal of Chemical Physics ◽

10.1063/1.1668018 ◽

1968 ◽

Vol 48 (10) ◽

pp. 4504-4508 ◽

Cited By ~ 5

Author(s):

Roger L. Wilkins ◽

Howard S. Taylor

Keyword(s):

Hydrogen Molecule ◽

Single Center ◽

Field Function ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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

Spin-Optimized Self-Consistent-Field Function. III. Ground States of Boron and Carbon Atoms

Physical Review A ◽

10.1103/physreva.2.1267 ◽

1970 ◽

Vol 2 (4) ◽

pp. 1267-1274 ◽

Cited By ~ 21

Author(s):

Uzi Kaldor

Keyword(s):

Ground States ◽

Field Function ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Download Full-text