The generalized Hartree-Fock method and its versions: from atoms and molecules to polymers
DOI:
https://doi.org/10.15587/2313-8416.2014.30726Keywords:
quantum chemistry, atomic physics, physics of molecules, computational chemistry, Hartree-Fock, polyenes, polyacetelenes, graphite, cumulenesAbstract
There are considered the different versions of the generalized Hartree-Fock method: extended methods G1–GF, unrestricted HF method with and without projection on pure spin state, alternant MO methods (single- and multiparametrical), spin-optimized GI method. There are also discussed the properties of solutions of these methods and their applications to electronic shell calculations of atoms, molecules, and carbopolymers (polyenes, polyacetelenes, graphite, cumulenes).
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