Advanced initial-guess algorithm for self-consistent-field calculations on organometallic systems

被引:96
作者
Vacek, G [1 ]
Perry, JK [1 ]
Langlois, JM [1 ]
机构
[1] Schrodinger Inc, Portland, OR 97201 USA
基金
美国国家科学基金会;
关键词
D O I
10.1016/S0009-2614(99)00722-8
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
Based upon ligand-field theory, an algorithm to create high-quality initial-guess wavefunctions for organometallic systems leads to the ground state 88% of the time for HF and 92% for DFT. In contrast, calculations starting from a Huckel guess were successful only 14% and 9% of the time, and a traditional AO overlap guess only 39% and 42%. The SCF convergence is also achieved in fewer iteration starting from the advanced guess (on average, in 9 iterations). When several states lie very close in energy, the algorithm also warns the user, making it easy to explore each one. (C) 1999 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:189 / 194
页数:6
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