Calculation of vibrational energy of molecule using coupled cluster linear response theory in bosonic representation: Convergence studies

被引：57

作者：

Banik, Subrata ^{[1
]}

Pal, Sourav ^{[1
]}

Prasad, M. Durga ^{[2
]}

机构：

[1] Natl Chem Lab, Div Phys Chem, Pune 411008, Maharashtra, India

[2] Univ Hyderabad, Sch Chem, Hyderabad 500046, Andhra Pradesh, India

来源：

JOURNAL OF CHEMICAL PHYSICS | 2008年 / 129卷 / 13期

关键词：

D O I：

10.1063/1.2982502

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：

Vibrational excited state energies have been calculated using vibrational coupled cluster linear response theory (CCLRT). The method has been implemented on formaldehyde and water molecule. Convergence studies have been shown with varying the cluster operator from S-4 to S-6 as well as the excitation operator from four bosons to six bosons. A good agreement with full configuration interaction results has been observed with S-6 truncation at coupled-cluster method level and six bosonic excitations at CCLRT level. (C) 2008 American Institute of Physics.

引用

页数：9

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