Spin-restricted CC theory is suggested as a new approach for the treatment of high-spin open-shell systems in CC theory. Spin constraints are imposed on the wave function in the sense that the projected spin eigenvalue equations are fulfilled within the (truncated) excitation space. T...
Spin-restricted and unrestricted post-Hartree鈥擣ock calculations were carried out for clusters of triplet methylene and nitroxide radicals. The UHF-based methods such as UMP and QCISD followed by approximate spin projection provide reasonable energy differences between the high-and low-spin states of ...
Theory and applications of spin-restricted open-shell Mller-Plesset theory Formulae in terms of integrals and orbital energies are presented for the evaluation of the second-, third- and fourth-order energies in open-shell spinrestricted Mller-Plesset (RMP) perturbation theory. The performance of...
aYou have requested a spin restricted calculation on a system with an odd number of electrons. 您请求对一个系统的旋转被制约的演算以电子的一个奇数。[translate]
Symmetry Breaking in Spin-Restricted, Open-Shell Hartree-Fock Wave Functions 机译:自旋受限,开壳式Hartree-Fock波函数的对称性破缺 获取原文 获取原文并翻译 | 示例 获取外文期刊封面目录资料 开具论文收录证明 >> 页面导航 摘要 著录项 相似文献 相关主题 摘要 Relying on a unitary group approach (UGA)...
求翻译:You have requested a spin restricted calculation on a system with an odd number of electrons.是什么意思?待解决 悬赏分:1 - 离问题结束还有 You have requested a spin restricted calculation on a system with an odd number of electrons....
The Piris natural orbital functional (PNOF) based on a new approach for the two-electron cumulant is considered for the case of high-spin restricted open-shell systems. The theory is applied to the calculation of molecular energies, dipole moments, vertical ionization potentials (IP), and elect...
Spindeldrehungwird durch das Spannfutter und dem Reitstock beschränkt ; 翻译结果2复制译文编辑译文朗读译文返回顶部 Spindel 旋转不被轻拍和 tailstock 限制; 翻译结果3复制译文编辑译文朗读译文返回顶部 Drehung der Spindel wird durch die Chuck und Reitstock nicht eingeschränkt; 翻译结果4复制译文编辑...
The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin coupling constants. II. the σ and π contributions to the Fermi contact, orbital, and spin-dipolar terms of SCPT-INDO C C coupling c... Partially restricted molecular orbital calculations are ...
The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin couplings I. The σ and π contributions within the FPT INDO method[J].Theoretica Chimica Acta 1981,59.Facelli JC, Giribet CG, Contreras RH. The use of partially restricted molecular orbitals to...