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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Bibliographic Details
Main Author: Brewer, Dana A.
Other Authors: Chemistry
Format: Others
Language:en_US
Published: Virginia Polytechnic Institute and State University 2019
Subjects:
Online Access:http://hdl.handle.net/10919/88707