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]
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.问题补充:匿名 2013-05-23 12:21:38 您所要求的系...
A., & Dobosh, P. A. (1974). The calculation of spin-restricted single-determinant wavefunctions. Molecular Physics , 28 , 1423.J. S. Binkley, J. A. Pople, and P. A. Dobosh, The calculation of spin-restricted single-determinant wavefunctions, Mol. Phys. 28 , 1423–1429 (1974)....
Performing the 4-point MHV calculation and then extrapolating to higher-multiplicity leads to the formula: \begin{aligned}{} & {} {\mathcal {A}}_{n}(1^{+}_{s_1},\ldots ,i^{-}_{s_i},\ldots ,j^{-}_{s_j},\ldots ,n^{+}_{s_n})=\frac{\langle i\,j\rangle ^{4}}...
With respect to lifetimes of the light-induced HS states of the order of minutes to days, LIESST is restricted to iron(II) spin-crossover compounds with a small zero-point energy difference, ΔEHL0, between the HS and the LS state. From the point of view of the double intersystem cro...
Symmetry invariants of a group specify the classes of quasiparticles, namely the classes of projective irreducible co-representations in systems having that symmetry. More symmetry invariants exist in discrete point groups than the full rotation group O(3), leading to new quasiparticles restricted to ...
In DFTB+ a restricted (open-shell) calculation will just put half a spin in each alpha and beta channel. Such a choice would completely remove the number of unpaired electrons from the Hamiltonian. Also, xtb will attempt to fix up wrong multiplicities automatically. Stopping with a big error...
Associated with these quantities are the absolute phase difference between the oscillators, Δϕ = (ϕ1 − ϕ2) [restricted again to the interval (−π, π)] and the accumulated phase difference, ΔΦ = (Φ1 − Φ2). Figure 3 describes an established ...
The spin–spin coupling is not restricted to protons (homonuclear couplings). All NMR-active isotopes show spin–spin couplings among each other. The type and the intensity depend on the natural abundance and the spin quantum number (see Table 1). A single nucleus with I = 1/2 couples ano...
The practically interesting values of τa are restricted to the range τI<τa<T. (19) The first inequality in (19) follows from the fact that the case of τa < τI corresponds to a strongly nonadiabatic regime, for which the gap in the spectrum of g(t)HM closes faster than...