Pair density functional theory description of dynamical electron correlation in variational two-electron reduced-density-matrix-driven complete active space self-consistent field methods

被引：0

作者：

Mostafanejad, Mohammad ^{[1
]}

DePrince, A. ^{[2
]}

机构：

[1] Florida State Univ, Dept Chem & Biochem, Tallahassee, FL 32306 USA

[2] Florida State Univ, Tallahassee, FL 32306 USA

来源：

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2018年 / 256卷

关键词：

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

550

引用

页数：1

共 42 条

[21] Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations:: Ground and excited states
Klüner, T
Govind, N
Wang, YA
Carter, EA
JOURNAL OF CHEMICAL PHYSICS, 2002, 116 (01): : 42 - 54
[22] Data-Driven Refinement of Electronic Energies from Two-Electron Reduced-Density-Matrix Theory
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Li, Run R.
DePrince III, A. Eugene
Vogiatzis, Konstantinos D.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2023, 14 (28): : 6377 - 6385
[23] Parametric approach to variational two-electron reduced-density-matrix theory (vol 76, art no 042501, 2007)
DePrince, A. Eugene, III
Mazziotti, David A.
PHYSICAL REVIEW A, 2007, 76 (04):
[24] Analytical State-Average Complete-Active-Space Self-Consistent Field Nonadiabatic Coupling Vectors: Implementation with Density-Fitted Two-Electron Integrals and Application to Conical Intersections
Galvan, Ignacio Fdez.
Delcey, Mickael G.
Pedersen, Thomas Bondo
Aquilante, Francesco
Lindh, Roland
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[25] Enhanced Constraints for Accurate Lower Bounds on Many-Electron Quantum Energies from Variational Two-Electron Reduced Density Matrix Theory
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PHYSICAL REVIEW LETTERS, 2016, 117 (15)
[26] Self-consistent many-body perturbation theory in range-separated density-functional theory: A one-electron reduced-density-matrix-based formulation
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Jensen, Hans Jorgen Aa.
PHYSICAL REVIEW A, 2008, 78 (02)
[27] Photochemistry of butyrophenone: Combined complete-active-space self-consistent field and density functional theory study of Norrish type I and II reactions
He, HY
Fang, WH
Phillips, DL
JOURNAL OF PHYSICAL CHEMISTRY A, 2004, 108 (25): : 5386 - 5392
[28] Absorption, resonance, the preresonance Raman study of the 1,3-dicyanomethylene croconate dianion using complete active space self-consistent field and density functional theory methods
Makowski, M
Pawlikowski, MT
JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (24): : 12795 - 12804
[29] Absorption, resonance, and near-resonance Raman studies of the tetracyanoquinodimethane neutral and its monoanion in terms of density functional theory and complete active space self-consistent field methods
Makowski, M
Pawlikowski, MT
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2006, 106 (08) : 1736 - 1748
[30] Extension of Density Functional Theory to Nuclear Orbital plus Molecular Orbital Theory: Self-Consistent Field Calculations with the Colle-Salvetti Electron-Nucleus Correlation Functional
Imamura, Yutaka
Tsukamoto, Yasuhiro
Kiryu, Hiroyoshi
Nakai, Hiromi
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 2009, 82 (09) : 1133 - 1139

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