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
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