Converging difficult SCF cases with conjugate gradient density matrix search

被引:22
作者
Daniels, AD
Scuseria, GE
机构
[1] Rice Univ, Dept Chem, Houston, TX 77251 USA
[2] Rice Univ, Ctr Nanoscale Sci & Technol, Houston, TX 77251 USA
关键词
D O I
10.1039/b000618l
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 possibility of converging difficult self constent field (SCF) cases with the conjugate gradient density matrix search (CGDMS) method is investigated. Density functional theory calculations using various functionals and basis sets were performed on CrC, Cr-2, UO2(OH)(4) and UF4 which we deem representative of molecules which have SCF convergence problems. From calculations on these molecules we found that CGDMS has better SCF convergence properties than diagonalization alone, while it is comparable with diagonalization in combination with an adequately chosen level shift.
引用
收藏
页码:2173 / 2176
页数:4
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