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Published in last 50 years
The ability of the atomic pseudopotential proposed in Part I to reproduce the all-electron basis set extension and correlation effects in molecules has been tested on F2 and Cl2 through systematic ...
The utility of nonempirical pseudopotentials in floating spherical Gaussian orbital (FSGO) calculations is examined. Calculations on the methane molecule with various popular pseudopotentials reveal that the best pseudopotentials may not be the most compatible with FSGO’s, but that in all cases, proper treatment of the angular momentum dependence is important.