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• W2092653399 abstract "We propose compact and efficient valence-function sets for s- and p-block elements from Li to Rn to appropriately describe valence correlation in model core potential (MCP) calculations. The basis sets are generated by a combination of split MCP valence orbitals and correlating contracted Gaussian-type functions in a segmented form. We provide three types of basis sets. They are referred to as MCP-dzp, MCP-tzp, and MCP-qzp, since they have the quality comparable with all-electron correlation consistent basis sets, cc-pVDZ, cc-pVTZ, and cc-pVQZ, respectively, for lighter atoms. MCP calculations with the present basis sets give atomic correlation energies in good agreement with all-electron calculations. The present MCP basis sets systematically improve physical properties in atomic and molecular systems in a series of MCP-dzp, MCP-tzp, and MCP-qzp. Ionization potentials and electron affinities of halogen atoms as well as molecular spectroscopic constants calculated by the best MCP set are in good agreement with experimental values." @default.
• W2092653399 created "2016-06-24" @default.
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• W2092653399 date "2005-02-08" @default.
• W2092653399 modified "2023-10-01" @default.
• W2092653399 title "Compact and efficient basis sets of s- and p-block elements for model core potential method" @default.
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• W2092653399 doi "https://doi.org/10.1063/1.1845392" @default.
• W2092653399 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/15743218" @default.
• W2092653399 hasPublicationYear "2005" @default.
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