Spin projection of semi-empirical and ab initio unrestricted Hartree-Fock wavefunctions
The method of spin projection was examined by developing and applying computer programs to calculate projected semi-empirical and ab initio unrestricted Hartree-Fock (UHF) wavefunctions. The electronic spectra of naphthalene, anthracene, naphthacene and pentacene were calculated using the Pariser-...
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Format: | Others |
Language: | en_US |
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Virginia Polytechnic Institute and State University
2019
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Online Access: | http://hdl.handle.net/10919/88707 |