PROJECTION OF SINGLE-DETERMINANT SOLUTIONS OF SPIN-POLARIZED SELF-CONSISTENT FIELD EQUATIONS IN THE BASIS SET OF SPIN-PAIRED ORBITALS

被引：0

作者：

D. A. Ovchinnikov

S. F. Ruzankin

V. Yu. Kovalskii

I. L. Zilberberg

机构：

[1] Boreskov Institute of Catalysis,

[2] Siberian Branch,undefined

[3] Russian Academy of Sciences,undefined

[4] Novosibirsk State University,undefined

[5] Institute of Solid State Chemistry and Mechanochemistry,undefined

[6] Siberian Branch,undefined

[7] Russian Academy of Sciences,undefined

来源：

Journal of Structural Chemistry | 2021年 / 62卷

关键词：

spin density; spin-paired orbitals; spin projection.;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

引用

页码：1147 / 1166

页数：19

共 24 条

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[17] Acceleration of Self-Consistent Field Calculations Using Basis Set Projection and Many-Body Expansion as Initial Guess Methods
Yu, Fiona C. Y.
Seidl, Christopher
Palethorpe, Elise
Barca, Giuseppe M. J.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2025, 21 (03) : 1230 - 1248
[18] Self-consistent mean-field theory of the XXZ ferrimagnetic spin chain with single-ion anisotropy
Li, Yinxiang
Chen, Bin
Zhang, Zhengfan
Han, Rushan
PHYSICA B-CONDENSED MATTER, 2015, 456 : 16 - 20
[19] Basis set superposition error free self-consistent field method for molecular interaction in multi-component systems: Projection operator formalism
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JOURNAL OF CHEMICAL PHYSICS, 2001, 115 (08): : 3553 - 3560
[20] Second-order electron-correlation and self-consistent spin-orbit treatment of heavy molecules at the basis-set limit
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Klopper, Wim
JOURNAL OF CHEMICAL PHYSICS, 2010, 132 (09):

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