Configuration interaction singles using absolutely localized molecular orbitals with applications to very large helium clusters

被引:0
|
作者
Closser, Kristina D.
Head-Gordon, Martin
机构
[1] Univ Calif Berkeley, Coll Chem, Berkeley, CA 94720 USA
[2] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Chem Sci, Berkeley, CA 94720 USA
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
104-PHYS
引用
收藏
页数:1
相关论文
共 47 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] Electronically excited states of large atomic and molecular clusters using absolutely localized molecular orbitals with configuration interaction singles (ALMO-CIS)
    Closser, Kristina
    Ge, Qinghui
    Head-Gordon, Martin
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2015, 250
  • [3] Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals
    Khaliullin, Rustarn Z.
    Cobar, Erika A.
    Lochan, Rohini C.
    Bell, Alexis T.
    Head-Gordon, Martin
    JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 111 (36): : 8753 - 8765
  • [4] Direct selected multireference configuration interaction calculations for large systems using localized orbitals
    Ben Amor, Nadia
    Bessac, Fabienne
    Hoyau, Sophie
    Maynau, Daniel
    JOURNAL OF CHEMICAL PHYSICS, 2011, 135 (01):
  • [5] Energy decomposition analysis for exciplexes using absolutely localized molecular orbitals
    Ge, Qinghui
    Mao, Yuezhi
    Head-Gordon, Martin
    JOURNAL OF CHEMICAL PHYSICS, 2018, 148 (06):
  • [6] 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
  • [7] PERTURBATING CONFIGURATION INTERACTION WITH LOCALIZED ORBITALS USING INDO APPROXIMATIONS
    DOUADY, J
    ELLINGER, Y
    SUBRA, R
    BULLETIN DES SOCIETES CHIMIQUES BELGES, 1976, 85 (12): : 1009 - 1012
  • [8] 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
  • [9] 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
  • [10] Multi-scale multireference configuration interaction calculations for large systems using localized orbitals: Partition in zones
    Chang, Cristian
    Calzado, Carmen J.
    Ben Amor, Nadia
    Sanchez Marin, Jose
    Maynau, Daniel
    JOURNAL OF CHEMICAL PHYSICS, 2012, 137 (10):