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- W2048339428 abstract "Calculations using simple Gaussian non-local pseudopotentials and extended sets of basis functions (d and f functions as polarization functions) are presented for the molecules HF, H2O, NH3 (with d and f functions) HCN, CO, CH2O, BF and CH3F (with d functions). The valence orbital energies are compared with the results of calculations made using double zeta (DZ) basis sets. The dipole moments are compared with results of ab initio DZ calculations and with the experimental values. The results are satisfactory for the dipole moments and approximately good for the valence orbital energies. By using ff-type basis functions the dipole moments converge towards the experimental values." @default.
- W2048339428 created "2016-06-24" @default.
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- W2048339428 date "1991-03-01" @default.
- W2048339428 modified "2023-09-25" @default.
- W2048339428 title "Simple Gaussian-type d and f polarization functions in pseudopotential calculations" @default.
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- W2048339428 doi "https://doi.org/10.1016/0166-1280(91)85274-b" @default.
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