Browsing by Subject "Electronic structure"
Now showing items 1-3 of 3
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(Texas A&M University. Libraries, 1986)We develop and review complete second-order Newton-Raphson type multiconfigurational self-consistent field (MCSCF) iterative procedures based on unitary exponential operators. We discuss characteristics that an MCSCF ...
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(Texas A&M University. Libraries, 1992)Ab initio molecular orbital techniques are utilized to investigate the electronic structure and reaction mechanism of transition metal complexes. Our calculations at the levels of the restricted Hartree-Fock (RHF) and ...
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(Texas A&M University. Libraries, 1983)We develop and review multiconfigurational self-consistent field (MCSCF) procedures based on unitary exponential operators. When the energy functional is expanded through second order in the orbital and state optimization ...