Relativistic Two-Component Multireference Configuration Interaction Method with Tunable Correlation Space

Hang Hu; Andrew J. Jenkins; Hongbin Liu; Joseph M. Kasper; Michael J. Frisch; Xiaosong Li

doi:10.1021/acs.jctc.9b01290

Relativistic Two-Component Multireference Configuration Interaction Method with Tunable Correlation Space

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b01290 ◽

2020 ◽

Vol 16 (5) ◽

pp. 2975-2984 ◽

Cited By ~ 4

Author(s):

Hang Hu ◽

Andrew J. Jenkins ◽

Hongbin Liu ◽

Joseph M. Kasper ◽

Michael J. Frisch ◽

...

Keyword(s):

Configuration Interaction ◽

Interaction Method ◽

Configuration Interaction Method ◽

Two Component ◽

Correlation Space

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Spin-orbit effects calculated by a configuration interaction method using determinants of two-component molecular spinors: test calculations on Rn and T1H

Chemical Physics Letters ◽

10.1016/0009-2614(96)00262-x ◽

1996 ◽

Vol 253 (3-4) ◽

pp. 216-222 ◽

Cited By ~ 22

Author(s):

Myeong Cheol Kim ◽

Sang Yeon Lee ◽

Yoon Sup Lee

Keyword(s):

Configuration Interaction ◽

Spin Orbit ◽

Interaction Method ◽

Configuration Interaction Method ◽

Two Component

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High-eﬃciency parallelization of programs, implementing the Hartree-Fock method, the density functional theory, and the conﬁguration interaction method

Mathematical Modelling and Geometry ◽

10.26456/mmg/2016-423 ◽

2016 ◽

Vol 4 (2) ◽

Author(s):

A.V. Mitin

Keyword(s):

Density Functional Theory ◽

Configuration Interaction ◽

Density Functional ◽

High Efficiency ◽

Interaction Method ◽

Configuration Interaction Method ◽

Functional Theory ◽

Hartree Fock ◽

The Density Functional Theory

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Erratum: “Electronic structure of CeO studied by a four-component relativistic configuration interaction method” [J. Chem. Phys. 138, 224310 (2013)]

The Journal of Chemical Physics ◽

10.1063/1.4870265 ◽

2014 ◽

Vol 140 (12) ◽

pp. 129904 ◽

Cited By ~ 1

Author(s):

Hiroko Moriyama ◽

Hiroshi Tatewaki ◽

Shigeyoshi Yamamoto

Keyword(s):

Electronic Structure ◽

Configuration Interaction ◽

Chem Phys ◽

Interaction Method ◽

Configuration Interaction Method ◽

Relativistic Configuration ◽

Relativistic Configuration Interaction

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Fast convergence in the configuration interaction method

Molecular Physics ◽

10.1080/00268977500100771 ◽

1975 ◽

Vol 29 (3) ◽

pp. 885-889 ◽

Cited By ~ 1

Author(s):

D.D. Pruthi

Keyword(s):

Configuration Interaction ◽

Fast Convergence ◽

Interaction Method ◽

Configuration Interaction Method

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Valence ionization spectra of group six metal hexacarbonyls studied by the symmetry-adapted cluster-configuration interaction method

The Journal of Chemical Physics ◽

10.1063/1.3257963 ◽

2009 ◽

Vol 131 (17) ◽

pp. 174303 ◽

Cited By ~ 11

Author(s):

Ryoichi Fukuda ◽

Seigo Hayaki ◽

Hiroshi Nakatsuji

Keyword(s):

Configuration Interaction ◽

Interaction Method ◽

Configuration Interaction Method ◽

Cluster Configuration ◽

Metal Hexacarbonyls

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Electron Correlation in Small Molecules and the Configuration Interaction Method

Supercomputational Science ◽

10.1007/978-1-4684-5820-6_17 ◽

1990 ◽

pp. 211-233 ◽

Cited By ~ 1

Author(s):

Peter J. Knowles

Keyword(s):

Small Molecules ◽

Configuration Interaction ◽

Electron Correlation ◽

Interaction Method ◽

Configuration Interaction Method

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Structure of the exact wave function. II. Iterative configuration interaction method

The Journal of Chemical Physics ◽

10.1063/1.1383032 ◽

2001 ◽

Vol 115 (5) ◽

pp. 2000-2006 ◽

Cited By ~ 53

Author(s):

Hiroshi Nakatsuji ◽

Ernest R. Davidson

Keyword(s):

Wave Function ◽

Configuration Interaction ◽

Interaction Method ◽

Configuration Interaction Method ◽

Exact Wave Function

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Efficient real-space configuration-interaction method for the simulation of multielectron mixed quantum and classical nonadiabatic molecular dynamics in the condensed phase

The Journal of Chemical Physics ◽

10.1063/1.1610438 ◽

2003 ◽

Vol 119 (15) ◽

pp. 7672-7684 ◽

Cited By ~ 8

Author(s):

Ross E. Larsen ◽

Benjamin J. Schwartz

Keyword(s):

Molecular Dynamics ◽

Condensed Phase ◽

Configuration Interaction ◽

Real Space ◽

Interaction Method ◽

Configuration Interaction Method ◽

Nonadiabatic Molecular Dynamics

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Electronic spectra of EuF studied by a four-component relativistic configuration interaction method

Theoretical Chemistry Accounts ◽

10.1007/s00214-012-1230-y ◽

2012 ◽

Vol 131 (5) ◽

Cited By ~ 6

Author(s):

Shigeyoshi Yamamoto ◽

Hiroshi Tatewaki ◽

Hiroko Moriyama

Keyword(s):

Configuration Interaction ◽

Electronic Spectra ◽

Interaction Method ◽

Configuration Interaction Method ◽

Relativistic Configuration ◽

Relativistic Configuration Interaction

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Configuration interaction method: the past and future perspectives

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(91)89005-l ◽

1991 ◽

Vol 234 ◽

pp. 27-49 ◽

Cited By ~ 9

Author(s):

Włodzisław Duch

Keyword(s):

Configuration Interaction ◽

Future Perspectives ◽

Interaction Method ◽

Configuration Interaction Method ◽

The Past

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