Electronically excited states of large atomic and molecular clusters using absolutely localized molecular orbitals with configuration interaction singles (ALMO-CIS)

被引：0

作者：

Closser, Kristina ^{[1
,2
]}

Ge, Qinghui ^{[1
]}

Head-Gordon, Martin ^{[1
,3
]}

机构：

[1] Univ Calif Berkeley, Chem, Berkeley, CA 94720 USA

[2] Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA USA

[3] Lawrence Berkeley Natl Lab, Berkeley, CA USA

来源：

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2015年 / 250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：

231

引用

页数：1

共 15 条

[1] Electronic excitations of large atomic and molecular clusters using configuration interaction singles and absolutely localized molecular orbitals
Closser, Kristina D.
Head-Gordon, Martin
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2014, 248
[2] Configuration interaction singles using absolutely localized molecular orbitals with applications to very large helium clusters
Closser, Kristina D.
Head-Gordon, Martin
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2011, 241
[3] A Configuration Interaction Picture for a Molecular Environment Using Localized Molecular Orbitals: The Excited States of Retinal Proteins
Hasegawa, Jun-ya
Fujimoto, Kazuhiro J.
Kawatsu, Tsutomu
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2012, 8 (11) : 4452 - 4461
[4] The Variationally Orbital-Adapted Configuration Interaction Singles (VOA-CIS) Approach to Electronically Excited States
Liu, Xinle
Subotnik, Joseph E.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2014, 10 (03) : 1004 - 1020
[5] The Variationally Orbital-Adapted Configuration Interaction Singles (VOA-CIS) Approach to Electronically Excited States (vol 10, pg 1004, 2014)
Liu, Xinle
Subotnik, Joseph E.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2014, 10 (04) : 1835 - 1835
[6] Elongation-CIS method: Describing excited states of large molecular systems in regionally localized molecular orbital basis
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Gu, Feng Long
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JOURNAL OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING, 2010, 10 (3-6) : 473 - 481
[7] ABINITIO MULTIREFERENCE CONFIGURATION-INTERACTION CALCULATIONS BASED ON LOCALIZED ORBITALS FOR MOLECULAR DECOMPOSITIONS AND REACTIONS FOR LARGE SYSTEMS
KAUFMAN, JJ
HARIHARAN, PC
ROSZAK, S
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1986, 192 : 105 - PHYS
[8] Characterization of excited states in time-dependent density functional theory using localized molecular orbitals
Sen, Souloke
Senjean, Bruno
Visscher, Lucas
JOURNAL OF CHEMICAL PHYSICS, 2023, 158 (05):
[9] Energy Decomposition Analysis for Excimers Using Absolutely Localized Molecular Orbitals within Time-Dependent Density Functional Theory and Configuration Interaction with Single Excitations
Ge, Qinghui
Head-Gordon, Martin
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2018, 14 (10) : 5156 - 5168
[10] Solvent effects in electronically excited states using the continuum solvation model COSMO in combination with multireference configuration interaction with singles and doubles (MR-CISD)
Silmar Andrade do Monte
Thomas Müller
Michal Dallos
Hans Lischka
Michael Diedenhofen
Andreas Klamt
Theoretical Chemistry Accounts, 2004, 111 : 78 - 89

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