Projected Unrestricted Hartree-Fock Calculations within the Intermediate Neglect of Differential Overlap Model
Projected Unrestricted Hartree-Fock Calculations within the Intermediate Neglect of Differential Overlap Model
复制标题
在忽略微分重叠模型的情况下预测无限制 Hartree-Fock 计算
DOI：
10.1021/jp9847336
复制
发表时间：
1999
影响因子：
2.9
通讯作者：
M. Zerner
中科院分区：
文献类型：
--
作者：
M. G. Cory;M. Zerner
我们利用Lowdin和Harriman最初讨论的思想，发展了一个非限制性Hartree-Fock波函数的全自旋投影的稳定方案。我们研究了三个测试案例中的中间忽略差分重叠/光谱方法（INDO/S）;铁氧还蛋白模型，硝酸还原酶的Fe-S酶模型和Ni 6簇。投影INDO/S UHF方法在正确预测自旋多重性方面具有卓越的能力，并且比相应的受限开壳层Hartree-Fock计算以及随后的组态相互作用（ROHF/CI）更容易。
We develop a stable scheme for full spin projection of an unrestricted Hartree−Fock wave function using ideas originally discussed by Lowdin and Harriman. We examine three test cases within the intermediate neglect of differential overlap/spectroscopic method (INDO/S); a model of ferredoxin, Fe−S enzyme models for nitratases, and Ni6 clusters. The projected INDO/S UHF method has a remarkable ability to predict spin multiplicities correctly and with far greater ease than corresponding restricted open-shell Hartree−Fock calculations followed by configuration interaction (ROHF/CI).