Fock-space multi-reference coupled-cluster response with the effect of triples on dipole moment of ClO and SF radicals

被引：3

作者：

Ravichandran, Lalitha ^{[1
]}

Bhattacharya, Debarati ^{[1
]}

Vaval, Nayana ^{[1
]}

Pal, Sourav ^{[1
]}

机构：

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

来源：

JOURNAL OF CHEMICAL SCIENCES | 2012年 / 124卷 / 01期

关键词：

Fock-space; Lagrangian; triples; dipole moment; MANY-BODY METHODS; FULL CCSDT MODEL; CONSTRAINED VARIATIONAL RESPONSE; CONFIGURATION-INTERACTION MODELS; ANALYTIC ENERGY DERIVATIVES; EXCITED ELECTRONIC STATES; OPEN-SHELL SYSTEMS; EXCITATION-ENERGIES; LINEAR-RESPONSE; MOLECULAR APPLICATIONS;

D O I：

10.1007/s12039-012-0220-x

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Dipole moment calculations of SF and ClO radicals have been carried out using the recently developed partial triples correction to Fock-space multi-reference coupled cluster method. Theoretical calculation of the doublet SF and ClO radicals is useful due to their importance in atmospheric chemistry. The dipole moments of these radicals are extremely sensitive to correlation effects. A brief insight to the way the triples correction has been implemented is presented. We compare the results obtained from our analytic response treatment: with that of restricted open Hartree-Fock (ROHF) calculations. Results are presented for both relaxed and non-relaxed approach in the ROHF method. Results suggest the importance of triples corrections. The effects of orbital relaxation are also analysed from the results.

引用

页码：223 / 232

页数：10

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