FINITE-DIFFERENCE VERSUS FINITE-ELEMENT METHODS

被引：72
|
作者：
KOBUS, J
机构：
[1] Instytut Fizyki, Uniwersytet Mikołaja Kopernika, 87-100 Toruń
来源：
CHEMICAL PHYSICS LETTERS | 1993年 / 202卷 / 1-2期
关键词：
D O I：
10.1016/0009-2614(93)85342-L
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 finite-difference numerical Hartree-Fock method for diatomic molecules is compared with its finite-element counterpart. A comparison of the total and orbital energies for several atomic and diatomic systems shows that the finite-difference method is not inferior to the finite-element one, in contrast to a recent report claiming the contrary. Moreover, the basis set error of the Hartree-Fock-limit potential energy curves for He-2, Be2 and HeLi+ is given.
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页码：7 / 12
页数：6
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