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- W2013046108 abstract "Split valence basis sets adapted to Durand and Barthelat core pseudopotentials have been optimized for the three first rows of the main group elements. The reliability of these PS-21G basis functions has been checked by performing test calculations on about 30 small molecule and crystalline systems. These studies indicate a satisfactory overall agreement between the PS-21G results and those of all-electron calculations carried out with basis sets having similar valence-shell contractions." @default.
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- W2013046108 date "1992-05-05" @default.
- W2013046108 modified "2023-10-04" @default.
- W2013046108 title "Extended Gaussian-type valence basis sets for calculations involving nonempirical core pseudopotentials. II. PS-21 G Basis for Li to Ca and Ga to Kr atoms" @default.
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- W2013046108 doi "https://doi.org/10.1002/qua.560420312" @default.
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