Extended floating spherical gaussian basis sets for molecules. Generation procedure and result for H2O |
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Authors: | Ludwik Adamowicz Rodney J. Bartlett |
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Affiliation: | Quantum Theory Project, University of Florida, Gainesville, Florida 32611, USA |
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Abstract: | A procedure is proposed to generate extended floating spherical gaussian orbital (FSGO) basis sets for molecular SCF calculations by projecting large basis set SCF results onto FSGOs. This replaces the need for repeated evaluation of energy integrals and SCF iterations for extensive non-linear optimizations of FSGOs. |
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