The spin-contamination for an unrestricted Hartree–Fock (UHF) function is evaluated by using Araki angle operators, and the UHF function is then projected on the restricted open-shell Hartree–Fock (ROHF) space. The present analysis has deep consequences since it implies that the only non-spin...
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...
The 90 K transition in LaCoO3 was suggested to be an LS–HS transition from effective Hamiltonian and unrestricted Hartree-Fock calculations (Biernacki, 2006; Radwanski and Ropka, 1999; Zhuang et al., 1998b), whereas the variational cluster approximation (VCA) supports the LS–HS transition (...
This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. The publication of this article was funded by SCOAP3. In the past, Kundu et al. ...
B3LYP and BHLYP have been compared. All the results are collected in Tables3and4together with the experimental data. Each set of calculations has been carried out within the same approach as used for geometry optimization, with the exception of CC calculation for the tin compound. In this case...
Open Access This article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecomm ons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original ...
The electronic structures of biradicals in the unrestricted Hartree–Fock approximation. Chem. Phys. Lett. 33, 330–335 (1975). Article CAS Google Scholar Schleyer, P. V. R. et al. Dissected nucleus-independent chemical shift analysis of π-aromaticity and antiaromaticity. Org. Lett. 3,...
The spin-unrestricted HF (UHF) and post-UHF electron correlation methods, e.g., spin-unrestricted Mo/ller-Plessetnth-order perturbation theory [UMPn(n=... R Kishi,S Bonness,K Yoneda,... - Aip Conference 被引量: 0发表: 2012年 Analytical energy gradients for local coupled-cluster methodsEl...
(for example when using unrestricted spin orbitals): - :class:`.AnglarMomentum` - :func:`.s_plus_operator` - :func:`.s_minus_operator` - :func:`.s_x_operator` - :func:`.s_y_operator` To make the fix take effect, the new additional `overlap` argument needs to be provided to al...
Some problems associated with unrestricted wave functions for open-shell molecules are discussed in the contest of coupled-cluster calculation of molecular... PG Szalay,J Va?Zquez,C Simmons,... - 《Journal of Chemical Physics》 被引量: 55发表: 2004年 A Discussion of Some Problems Associated ...