Analytical energy gradient for the second-order Møller–Plesset perturbation theory coupled with the reference interaction site model self-consistent field explicitly including spatial electron density distribution

Naoki Negishi; Daisuke Yokogawa

doi:10.1063/5.0046730

Analytical energy gradient for the second-order Møller–Plesset perturbation theory coupled with the reference interaction site model self-consistent field explicitly including spatial electron density distribution

The Journal of Chemical Physics ◽

10.1063/5.0046730 ◽

2021 ◽

Vol 154 (15) ◽

pp. 154101

Author(s):

Naoki Negishi ◽

Daisuke Yokogawa

Keyword(s):

Perturbation Theory ◽

Electron Density Distribution ◽

Interaction Site ◽

Site Model ◽

Consistent Field ◽

Energy Gradient ◽

Self Consistent ◽

Self Consistent Field ◽

Moller Plesset ◽

Plesset Perturbation Theory

Theoretical Study on Electronic and Spin Structures of [Fe2S2]2+,+Cluster: Reference Interaction Site Model Self-Consistent Field (RISM-SCF) and Multireference Second-Order Møller−Plesset Perturbation Theory (MRMP) Approach

The Journal of Physical Chemistry A ◽

10.1021/jp0581429 ◽

2005 ◽

Vol 109 (43) ◽

pp. 9867-9874 ◽

Cited By ~ 11

Author(s):

Masahiro Higashi ◽

Shigeki Kato

Keyword(s):

Perturbation Theory ◽

Theoretical Study ◽

Spin Structures ◽

Interaction Site ◽

Site Model ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Moller Plesset ◽

Plesset Perturbation Theory

Analytical energy gradient for reference interaction site model self-consistent field explicitly including spatial electron density distribution

The Journal of Chemical Physics ◽

10.1063/1.3265856 ◽

2009 ◽

Vol 131 (21) ◽

pp. 214504 ◽

Cited By ~ 27

Author(s):

Daisuke Yokogawa ◽

Hirofumi Sato ◽

Shigeyoshi Sakaki

Keyword(s):

Density Distribution ◽

Electron Density ◽

Electron Density Distribution ◽

Interaction Site ◽

Site Model ◽

Consistent Field ◽

Energy Gradient ◽

Self Consistent ◽

Self Consistent Field ◽

Reference Interaction Site

Linear response approximation to reference interaction site model self-consistent field explicitly including spatial electron density distribution. Free energy

The Journal of Chemical Physics ◽

10.1063/1.4802001 ◽

2013 ◽

Vol 138 (16) ◽

pp. 164109 ◽

Cited By ~ 4

Author(s):

D. Yokogawa

Keyword(s):

Free Energy ◽

Density Distribution ◽

Electron Density ◽

Linear Response ◽

Electron Density Distribution ◽

Interaction Site ◽

Site Model ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Coupled Cluster Theory Combined with Reference Interaction Site Model Self-Consistent Field Explicitly Including Spatial Electron Density Distribution

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00168 ◽

2018 ◽

Vol 14 (5) ◽

pp. 2661-2666 ◽

Cited By ~ 4

Author(s):

D. Yokogawa

Keyword(s):

Density Distribution ◽

Electron Density ◽

Electron Density Distribution ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Interaction Site ◽

Site Model ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Analytical second derivatives of the free energy in solution by the reference interaction site model self-consistent field explicitly including constrained spatial electron density distribution

The Journal of Chemical Physics ◽

10.1063/5.0067248 ◽

2021 ◽

Author(s):

Daisuke Yokogawa ◽

Kayo Suda

Keyword(s):

Free Energy ◽

Density Distribution ◽

Electron Density Distribution ◽

Interaction Site ◽

Site Model ◽

Consistent Field ◽

Second Derivatives ◽

Self Consistent ◽

Self Consistent Field ◽

Derivatives Of

New Generation of the Reference Interaction Site Model Self-Consistent Field Method: Introduction of Constrained Spatial Electron Density Distribution (cSED)

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.20180179 ◽

2018 ◽

Vol 91 (10) ◽

pp. 1540-1545 ◽

Cited By ~ 5

Author(s):

Daisuke Yokogawa

Keyword(s):

Density Distribution ◽

Electron Density ◽

Electron Density Distribution ◽

Field Method ◽

Interaction Site ◽

Site Model ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

New Generation

Analytical energy gradient for the reference interaction site model multiconfigurational self‐consistent‐field method: Application to 1,2‐difluoroethylene in aqueous solution

The Journal of Chemical Physics ◽

10.1063/1.472015 ◽

1996 ◽

Vol 105 (4) ◽

pp. 1546-1551 ◽

Cited By ~ 168

Author(s):

Hirofumi Sato ◽

Fumio Hirata ◽

Shigeki Kato

Keyword(s):

Aqueous Solution ◽

Field Method ◽

Interaction Site ◽

Site Model ◽

Consistent Field ◽

Energy Gradient ◽

Self Consistent ◽

Self Consistent Field ◽

Reference Interaction Site

Nuclear magnetic shielding of molecule in solution based on reference interaction site model self-consistent field with spatial electron density distribution

The Journal of Chemical Physics ◽

10.1063/5.0008903 ◽

2020 ◽

Vol 152 (19) ◽

pp. 194102 ◽

Cited By ~ 1

Author(s):

Kosuke Imamura ◽

Takeshi Yamazaki ◽

Daisuke Yokogawa ◽

Masahiro Higashi ◽

Hirofumi Sato

Keyword(s):

Density Distribution ◽

Electron Density ◽

Electron Density Distribution ◽

Magnetic Shielding ◽

Interaction Site ◽

Site Model ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Reference Interaction Site

Time-dependent density functional theory (TD-DFT) coupled with reference interaction site model self-consistent field explicitly including spatial electron density distribution (RISM-SCF-SEDD)

The Journal of Chemical Physics ◽

10.1063/1.4962062 ◽

2016 ◽

Vol 145 (9) ◽

pp. 094101 ◽

Cited By ~ 10

Author(s):

D. Yokogawa

Keyword(s):

Electron Density Distribution ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Interaction Site ◽

Site Model ◽

Consistent Field ◽

Td Dft ◽

Self Consistent ◽

Self Consistent Field

New generation of the reference interaction site model self-consistent field method: Introduction of spatial electron density distribution to the solvation theory

The Journal of Chemical Physics ◽

10.1063/1.2742380 ◽

2007 ◽

Vol 126 (24) ◽

pp. 244504 ◽

Cited By ~ 76

Author(s):

Daisuke Yokogawa ◽

Hirofumi Sato ◽

Shigeyoshi Sakaki

Keyword(s):

Density Distribution ◽

Electron Density Distribution ◽

Field Method ◽

Interaction Site ◽

Site Model ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

New Generation ◽

Solvation Theory