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Ramping it up : mixed ramp-gaussian basis sets

McKemmish, Laura Kelly


For decades, all-Gaussian basis sets have dominated molecular quantum chemistry, despite some of their less desirable properties. In particular, gaussian basis functions cannot describe the nuclear-electron cusp and consequently large numbers of high exponents gaussians are present in core basis functions to try to describe the inner core electron distribution adequately. This is despite the fact that core electron distribution changes little in response to changing molecular environments and...[Show more]

CollectionsOpen Access Theses
Date published: 2015
Type: Thesis (PhD)
DOI: 10.25911/5d5153d25e971
Access Rights: Open Access


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