The CCSD(T) complete basis set limit for Ne revisited

被引：38

作者：

Barnes, Ericka C. ^{[1
]}

Petersson, George A. ^{[1
]}

Feller, David ^{[2
]}

Peterson, Kirk A. ^{[2
]}

机构：

[1] Wesleyan Univ, Hall Atwater Labs Chem, Middletown, CT 06459 USA

[2] Washington State Univ, Dept Chem, Pullman, WA 99164 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2008年 / 129卷 / 19期

基金：

美国国家科学基金会;

关键词：

coupled cluster calculations; HF calculations; neon; perturbation theory; SCF calculations;

D O I：

10.1063/1.3013140

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：

Recent estimates of the CCSD(T)(FC) limit for the neon atom (-128.8690 +/- 0.001 and -128.8687 +/- 0.0005 hartree) are refined. Re-examination of the basis set convergence of the separate self-consistent field, MP2-alpha beta, MP2-alpha alpha, CCSD-MP2, and (T) components of the valence CCSD(T) energy gives a complete basis set limit of -128.869 236 +/- 0.000 02 hartree. This can now be used as an improved benchmark to calibrate more approximate calculations.

引用

页数：6

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