Extended floating spherical Gaussian basis sets for Molecules. FSGO basis for use in advanced correlated calculations of electronic structures |
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| Authors: | Ludwik Adamowicz Rodney J Bartlett |
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| Institution: | Quantum Theory Project, University of Florida, Gainsville, Florida 32611, USA |
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| Abstract: | The transformation of occupied and excited SCF orbitals expressed in Cartesian Gaussian form to a smaller, simpler set of floating spherical Gaussians is described. Illustrative applications at the correlated coupled-cluster level are presented for Lill and H2O. |
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