BENCHMARK CALCULATIONS FOR 2-ELECTRON SYSTEMS USING EXPLICITLY CORRELATED GAUSSIAN FUNCTIONS

被引：91

作者：

CENCEK, W ^{[1
]}

KOMASA, J ^{[1
]}

RYCHLEWSKI, J ^{[1
]}

机构：

[1] ADAM MICKIEWICZ UNIV POZNAN,POZNAN SUPERCOMP & NETWORKING CTR,PL-61712 POZNAN,POLAND

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 246卷 / 4-5期

关键词：

D O I：

10.1016/0009-2614(95)01146-8

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：

Explicitly correlated Gaussian functions and nonlinear optimization techniques have been used to calculate Bom-Oppenheimer energies of the ground states of H-3(+) and HeH+ ions and several excited states of the hydrogen molecule at equilibrium nuclear configurations. In all the cases the results are more accurate than any previously reported.

引用

页码：417 / 420

页数：4

共 24 条

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