Optimized virtual orbital space (OVOS) in coupled-cluster calculations

被引：17
作者：
Adamowicz, Ludwik [1 ,2 ]
机构：
[1] Univ Arizona, Dept Chem & Biochem, Tucson, AZ 85721 USA
[2] Univ Arizona, Dept Phys, Tucson, AZ 85721 USA
来源：
MOLECULAR PHYSICS | 2010年 / 108卷 / 21-23期
关键词：
active orbital space; couple-cluster method; 1ST-ORDER CORRELATION ORBITALS; LEVEL CORRELATED CALCULATIONS; ORDER WAVE-FUNCTION; CCSD(T) CALCULATIONS; ACCURATE CALCULATIONS; ELECTRONIC-STRUCTURE; CARBON CLUSTERS; AFFINITIES; STABILITY; H2O;
D O I：
10.1080/00268976.2010.520752
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The optimized virtual orbital space (OVOS) method is described from the perspective of several developments that have occurred since the method was originally introduced 25 years ago during the author's postdoctoral stay in the research group of Rod Bartlett. We describe the OVOS approach in the context of the restricted Hartree-Fock (RHF), unrestricted HF (UHF), and multi-configuration self-consistent field (MCSCF) methods used to generate the reference zero-order wave function for the OVOS calculations.
引用
收藏
页码：3105 / 3112
页数：8
相关论文
共 32 条
  • [11] Software News and Update MOLCAS 7: The Next Generation
    Aquilante, Francesco
    De Vico, Luca
    Ferre, Nicolas
    Ghigo, Giovanni
    Malmqvist, Per-Ake
    Neogrady, Pavel
    Pedersen, Thomas Bondo
    Pitonak, Michal
    Reiher, Markus
    Roos, Bjorn O.
    Serrano-Andres, Luis
    Urban, Miroslav
    Veryazov, Valera
    Lindh, Roland
    [J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 2010, 31 (01) : 224 - 247
  • [12] Systematic truncation of the virtual space in multiconfigurational perturbation theory
    Aquilante, Francesco
    Todorova, Tanya Kumanova
    Gagliardi, Laura
    Pedersen, Thomas Bondo
    Roos, Bjorn
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2009, 131 (03)
  • [13] STABILITY AND PROPERTIES OF C-4 ISOMERS
    BERNHOLDT, DE
    MAGERS, DH
    BARTLETT, RJ
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (06) : 3612 - 3617
  • [14] OPTIMIZATION OF ORBITALS FOR MULTICONFIGURATIONAL REFERENCE STATES
    DALGAARD, E
    JORGENSEN, P
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (08) : 3833 - 3844
  • [15] QUADRATICALLY CONVERGENT REFERENCE STATE OPTIMIZATION PROCEDURE
    DALGAARD, E
    [J]. CHEMICAL PHYSICS LETTERS, 1979, 65 (03) : 559 - 563
  • [16] Toward more efficient CCSD(T) calculations of intermolecular interactions in model hydrogen-bonded and stacked dimers
    Dedikova, Pavlina
    Pitonak, Michal
    Neogrady, Pavel
    Cernusak, Ivan
    Urban, Miroslav
    [J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 112 (30) : 7115 - 7123
  • [17] CCSD(T) calculations of the electron affinity of the uracil molecule
    Dedikova, Pavlina
    Demovic, Lukas
    Pitonak, Michal
    Neogrady, Pavel
    Urban, Miroslav
    [J]. CHEMICAL PHYSICS LETTERS, 2009, 481 (1-3) : 107 - 111
  • [18] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS
    DUNNING, TH
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) : 2823 - +
  • [19] HYLLERAAS A, 1929, Z PHYS, V54, P347
  • [20] GENERAL 2ND ORDER MCSCF THEORY - A DENSITY-MATRIX DIRECTED ALGORITHM
    LENGSFIELD, BH
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (01) : 382 - 390
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