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]
This is illustrated in a calculation of the spin density of He2+.doi:10.1002/qua.560460502P. Cassam-ChenaïG. S. ChandlerD. Reidel Pub. Co.,Cassam-Chenaï P, Chandler GS (1993) Int J Quantum Chem 46:593–607P. Cassam-Chena¨i, G.S. Chandler, "Spin-unrestricted calculations ...
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...
known as a 'spin-unrestricted' or 'spin-polarized' calculation. If unchecked, the calculation ...
18、rom the dropdown list to perform a calculation on a specific spin state.Available options are:AutoSingletDoubletTripletQuartetQuintetSextetSeptetOctetWhen Auto is selected, DMol3 will attempt to determine the ground spin state by performing a spin-unrestricted calculation.Note. This option is enab...
While it has been observed before that spin-unrestricted density functional calculations give huge errors for systems with small D values, a consistent explanation was still missing. Using model systems, this work demonstrates how spin contamination creates unphysical one-center terms in the two-...
RMP theory removes the spin contamination present in the unrestricted Hartree-Fock (UHF) reference of UMP theory. In cases where the spin contamination gives rise to large errors in UMP calculations, such as for the harmonic frequencies of NO, CN, CO+ and FO2 and the energies of reactions ...
eigenfunctionsenergyenergy levelshartree-fock methodintegralsionsThe first-order Hartree–Fock and unrestricted Hartree–Fock equations for the ground state of a... CS Sharma,RG Wilson - 《Canadian Journal of Physics》 被引量: 3发表: 1969年 The finite-volume Dirac–Hartree–Fock method for confined...
Unrestricted Hartree—Fock wavefunctions have been computed for a large number of conjugated‐hydrocarbon pi‐electron radicals. Pi‐electron spin‐density... LC Snyder,T Amos - 《Journal of Chemical Physics》 被引量: 247发表: 1965年 Understanding the local reactivity in polar organic reactions thro...
The electronic structure and ground spin states, S, observed for mixed-valent iron–sulfur dimers (FeII-FeIII) are typically determined by the Heisenberg exchange interaction, J, that couples the magnetic interaction of the two metal centres either ferro