Analytical first derivatives of the energy in the MNDO half-electron open-shell treatment

被引:13
作者
Patchkovskii, S [1 ]
Thiel, W [1 ]
机构
[1] UNIV ZURICH,INST ORGAN CHEM,CH-8057 ZURICH,SWITZERLAND
来源
THEORETICA CHIMICA ACTA | 1996年 / 93卷 / 02期
关键词
MNDO; half-electron method; analytical derivatives; Z-vector;
D O I
10.1007/BF01113550
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
Using the Z-vector formalism the analytical gradient of the energy in the half-electron open-shell treatment is derived and implemented for semiempirical MNDO-type methods. The computation time is shown to scale as O(N-3) with the size of the system, with the memory requirements growing as O(N-2). The evaluation of the analytical gradient is significantly faster than the half-electron SCF calculation, so that routine full geometry optimizations become possible for large open-shell systems. The approach can easily be extended to the treatment of the small CI expansions typically encountered in semiempirical computations.
引用
收藏
页码:87 / 99
页数:13
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