通讯：电离态的显式关联运动方程耦合簇方法。
Communications: Explicitly correlated equation-of-motion coupled cluster method for ionized states.
机构信息
Graduate School of Engineering, Kobe University, Nada-ku, Kobe 657-8501, Japan.
出版信息
J Chem Phys. 2010 Jan 14;132(2):021101. doi: 10.1063/1.3291042.
PMID:20095655
Abstract
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.
摘要
报道了一种基于线性显式关联耦合簇单双激发理论[CCSD(F12)]的电离势方程运动学（IP-EOM）方法。数值测试表明，与完全基组极限相比，本研究中的 IP-EOM-CCSD(F12)方法能够准确提供 0.05 eV 的垂直电离势。2s 壳层的垂直电离势的相应误差不超过 0.1 eV。
Zotero 插件