Based on spin-unrestricted hartree fock theory, we present the spin unrestricted multi-configuration time dependent hartree fock theory (UMCTDHF) to describe the electron correlation dynamics of systems interacting with laser field. The positive spin orbitals and the negative spin orbitals are propagated...
Chandler, "Spin-unrestricted calculations in quantum chemistry, International Journal of Quantum Chemistry", Int. J. Quantum Chem. 46, 593-607 (1993).P. Cassam-Chenai, G.S. Chandler, Spin-unrestricted calculations in quantum chemistry, Int. J. Quantum Chem. 46 (1993) 593-607....
The unrestricted complete active space self-consistent field (UCASSCF) function is defined, and a proof that a UCASSCF eigenfunction of the spin operator S[sup 2] is a CASSCF function is given. The spin-contamination for an unrestricted Hartree-Fock (UHF) function is evaluated by using Araki...
The ground state of BeF2- has been studied from the standpoint of the ab initio spin-unrestricted Hartree-Fock scheme. The equilibrium geometry, force constants and vertical and adiabatic electron affinities have been calculated with several basis sets differing in the polarisation and diffuse function...
acollar floating 衣领漂浮[translate] aPlease consider specifying a different charge, or choosing a spin unrestricted calculation 请考虑指定不同的充电或者选择旋转无限制的演算[translate]
dmol3计算自旋单态氧气时，参数如何设置？是不选Spin unrestricted吗？
ChemInform Abstract: A SPIN-UNRESTRICTED MO STUDY OF THE DONOR AND ACCEPTOR STATES OF CARBAZOLEstructure (organic substances)doi:10.1002/chin.197803086R.W.BIGELOWChemischer Informationsdienst
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 ...
Ground State Properties of Antiferromagnetic Chains with Unrestricted Spin: Integer Spin Chains as Realisations of the O(3) Non-Linear Sigma Model 来自 arXiv.org 喜欢 0 阅读量: 31 作者: FDM Haldane 摘要: A continuum limit treatment of planar spin chains with arbitrary S is presented. The ...
spin contaminationunrestricted Hartree-Fockdiatomic moleculesdissociation energiescorresponding orbitalsA simple approach for improving the energy and quality of the unrestricted Hartree鈥揊ock (UHF) approximation is presented. Starting from the UHF Slater determinant (SD), we extract eigenstates of S 2 by...