Communication: Explicitly correlated formalism for second-order single-particle Green's function

被引：16

作者：

Pavosevic, Fabijan ^{[1
]}

Peng, Chong ^{[1
]}

Ortiz, J. V. ^{[2
]}

Valeev, Edward F. ^{[1
]}

机构：

[1] Virginia Tech, Dept Chem, Blacksburg, VA 24061 USA

[2] Auburn Univ, Dept Chem & Biochem, Auburn, AL 36849 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2017年 / 147卷 / 12期

基金：

美国国家科学基金会;

关键词：

ACCURATE IONIZATION-POTENTIALS; ELECTRON-PROPAGATOR METHODS; GAUSSIAN-BASIS SETS; MOLECULAR CALCULATIONS; WAVE-FUNCTIONS; ENERGIES; AFFINITIES; CONVERGENCE; RESOLUTION; IDENTITY;

D O I：

10.1063/1.5000916

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：

We present an explicitly correlated formalism for the second-order single-particle Green's function method (GF2-F12) that does not assume the popular diagonal approximation and describes the energy dependence of the explicitly correlated terms. For small and medium organic molecules, the basis set errors of ionization potentials of GF2-F12 are radically improved relative to GF2: the performance of GF2-F12/aug-cc-pVDZ is better than that of GF2/aug-cc-pVQZ, at a significantly lower cost. Published by AIP Publishing.

引用

页数：4

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