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On the use of common effective core potentials in density functional calculations. I. Test calculations on transition‐metal carbonyls
Author(s) -
van Wüllen Christoph
Publication year - 1996
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1996)58:2<147::aid-qua3>3.0.co;2-y
Subject(s) - chemistry , transition metal , basis set , core (optical fiber) , density functional theory , molecule , computational chemistry , core electron , atomic physics , relativistic quantum chemistry , metal carbonyl , metal , electron , materials science , physics , quantum mechanics , organic chemistry , catalysis , composite material
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.