Spatial symmetry and equivalence with unrestricted hartree-Fock wavefunctions: application to the prediction of spin densities

Dylan Jayatilaka; Graham S.Chandler

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Spatial symmetry and equivalence with unrestricted hartree-Fock wavefunctions: application to the prediction of spin densities

机译：具有不受限制的Hartree-Fock波函数的空间对称性和等价性：在自旋密度预测中的应用

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A theory is presented for enforcing spatial symmetry and equivalence with unrestricted Hartree-Fock (UHF) wavefunctions. This generalized UHF (GUHF) wavefunction is a Simple way to obtain qualitatively correct ab initio spin densities, for comparison whith pola- ized neutron diffraction experiments. Quasi Newton-Raphson equations are presented, based on generalized energy expressions which use coupling coefficients, and an exponential para- metrization of orbital rotation parameters.

机译：提出了利用无限制Hartree-Fock（UHF）波函数来增强空间对称性和等效性的理论。这种普遍的UHF（GUHF）波函数是一种获得定性正确的从头算起自旋密度的简单方法，用于与极化中子衍射实验进行比较。基于广义能量表达式，利用耦合系数和轨道旋转参数的指数半参数化，提出了拟牛顿-拉夫森方程。

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《Molecular physics》 |1997年第3期|p.471-476|共6页
作者
Dylan Jayatilaka; Graham S.Chandler;
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收录信息美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
原文格式 PDF
正文语种 eng
中图分类分子物理学;
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1. Spin contamination analogy, Kramers pairs symmetry and spin density representations at the 2-component unrestricted Hartree-Fock level of theory [J] . Bucinsky Lukas, Malcek Michal, Biskupic Stanislav, Computational & theoretical chemistry . 2015,第Null期

机译：自旋污染类比，在2分量不受限制的Hartree-Fock层次上，Kramers对对称性和自旋密度表示
2. High-spin yrast structure of S-32 suggested by symmetry-unrestricted, cranked Hartree-Fock calculations [J] . Yamagami M., Matsuyanagi K. Nuclear Physics, A: Journal Devoted to the Experimental Study of the Fundamental Constituents of Matter and Their Actions . 2000,第1a4期

机译：S-32的高旋转偏摆结构，不受对称性限制，通过摇晃的Hartree-Fock计算得出
3. Similarity transformed equation of motion coupled-cluster theory based on an unrestricted Hartree-Fock reference for applications to high-spin open-shell systems [J] . Huntington Lee M. J., Krupicka Martin, Neese Frank, The Journal of Chemical Physics . 2017,第17期

机译：基于不受限制的Hartree-Fock参考的应用于高自旋开壳系统的相似性变换了运动耦合集群理论的等式
4. Exotic Shapes in ~(32)S suggested by the Symmetry-Unrestricted Cranked Hartree-Fock Calculations [C] . Masayuki Yamagami, Kenichi Matsuyanagi, American Institute of Physics Conference on nuclear structure . 1999

机译：〜（32）在〜（32）的异乎寻常的形状，由对称 - 不受限制的摇摇晃晃的Hartree-Fock计算
5. A SEMI-ANALYTIC THEORY FOR SATELLITE ORBIT PREDICTION (PERTURBATION METHODS, EQUIVALENCE PERTURBATION METHODS, GEOPOTENTIAL HAMILTONIAN, POINCARE ELEMENTS, DENSITY MODELS). [D] . AHMED, AHMED HUSSEIN. 1985

机译：卫星轨道预测的半解析理论（摄动方法，当量摄动方法，地势哈密顿量，庞加莱元素，密度模型）。
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7. Spin contamination analogy, Kramers pairs symmetry and spin density representations at the 2-component unrestricted Hartree-Fock level of theory [O] . Bučinský Lukáš, Malček Michal, Biskupič Stanislav, 2015

机译：自旋污染类比，在2分量无限制Hartree-Fock理论水平上，Kramers对对称性和自旋密度表示
8. REMARKS IN CONNECTION WITH THE INTERNATIONAL CONFERENCE ON ATOMIC AND MOLECULAR QUANTUM MECHANICS IN HONOR OF PROFESSOR E. A. HYLLERAAS ON SANIBEL ISLAND Ⅰ.THE Symmetry dilemma in the hartree-fock scheme.Ⅱ. symmetry properties of the natural spin orbitals.Ⅲ.Variation of the density matrix [R] . Per-Olov Lowdin 1963

机译：关于原子和分子量子力学国际会议的评论E. s. HYLLERaas在saNIBEL岛上的研究Ⅰ。对于hartree-fock方案中的对称性困境.Ⅱ。自然自旋轨道的对称性.Ⅲ。密度矩阵的变化

Spatial symmetry and equivalence with unrestricted hartree-Fock wavefunctions: application to the prediction of spin densities

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