✍ Scribed by John C. Schug; Byron H. Lengsfield; Dana A. Brewer
No coin nor oath required. For personal study only.
This paper is concerned with a new application of projected‐unrestricted Hartree–Fock theory, namely, the calculation of electronic spectra for symmetric molecules. The excited electronic state is represented by a single determinant whose unrestricted nature allows for orbital rearrangement relative to the self‐consistent ground state. The self‐consistent calculation must be followed by spin projection to obtain appropriate spin eigenstates. It was necessary to develop modified procedures for portions of the spin projection calculation because our method of constructing the wave functions produces degeneracies among the natural orbitals. Illustrative calculations using the all‐valence‐electron INDO approximations produced results which compared favorably with configuration‐interaction treatments. The method described here should be most useful, however, in conjunction with ab initio calculations using flexible basis sets.
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## Abstract The time‐dependent generalized unrestricted Hartree–Fock (TDGUHF) method combined with a two‐component quasi‐relativistic Hamiltonian generated from the Douglas–Kroll–Hess (DKH) transformation was developed to calculate frequency‐dependent molecular magnetizabilities, which are the line
A msterdarn, The ~et~~er~l~~s (213rir prrb!icution of ihe Vtru der Wads Fund) Received 8 May19i3 A semi-empirical unrestricted Hytree-Fock MO method has been developed for the purpose of calculating the Fermi contact term Ln trsnsition metal complexes. An application tu the systems CuCIiand hinCl:-,