Communications: Explicitly correlated equation-of-motion coupled cluster method for ionized states

被引：19

作者：

Bokhan, Denis ^{[1
]}

Ten-no, Seiichiro ^{[1
,2
]}

机构：

[1] Kobe Univ, Grad Sch Engn, Nada Ku, Kobe, Hyogo 6578501, Japan

[2] Japan Sci & Technol Agcy, CREST, Kawaguchi, Saitama 3320012, Japan

来源：

JOURNAL OF CHEMICAL PHYSICS | 2010年 / 132卷 / 02期

基金：

日本学术振兴会;

关键词：

carbon compounds; coupled cluster calculations; fluorine; hydrogen compounds; ionisation potential; neon; nitrogen; BASIS-SETS; NUMERICAL QUADRATURES; EXCITATION-ENERGIES; OPEN-SHELL; INCLUSION; IMPLEMENTATION; TERMS; CUSP;

D O I：

10.1063/1.3291042

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 ionization potential equation-of-motion (IP-EOM) method, based on linear explicitly correlated coupled cluster singles and doubles theory [CCSD(F12)] is reported. Numerical tests have shown that the present IP-EOM-CCSD(F12) method provides vertical IPs accurate to 0.05 eV compared to those in the complete basis set limit. The corresponding error in vertical IP of 2s shells does not exceed 0.1 eV.

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