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- W2018592567 abstract "The performance of effective core potentials adjusted at the Hartree-Fock level but applied in density functional calculations has been tested in a set of calculations using various basis sets and/or core potentials. Test molecules have been the first-row transition-metal carbonyls Cr(CO)6, Fe(CO)5, and Ni(CO)4 and the second-row carbonyls Mo(CO)6, Ru(CO)5, and Pd(CO)4. Only “small-core” potentials have been used, and these are able to reproduce molecular structures and bond energies from all-electron calculations. Relativistic effects have been estimated for the second-row carbonyls by using quasi-relativistic core potentials. © 1996 John Wiley & Sons, Inc." @default.
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- W2018592567 date "1996-01-01" @default.
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- W2018592567 title "On the use of common effective core potentials in density functional calculations. I. Test calculations on transition-metal carbonyls" @default.
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- W2018592567 doi "https://doi.org/10.1002/(sici)1097-461x(1996)58:2<147::aid-qua3>3.0.co;2-y" @default.
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