Universität zu Köln

Dolg, Michael ORCID: 0000-0002-0538-0837 (2011). Segmented Contracted Douglas-Kroll-Hess Adapted Basis Sets for Lanthanides. J. Chem. Theory Comput., 7 (10). S. 3131 - 3143. WASHINGTON: AMER CHEMICAL SOC. ISSN 1549-9626

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Abstract

Segmented contracted scalar-relativistic (23s16p12d6f)/[18s12p9d3f] all-electron basis sets for lanthanides La-Lu primarily for use in second-order Douglas-Kroll-Hess density functional calculations are presented. Atomic test calculations at the scalar-relativistic Hartree-Fock level reveal an accurate description of the first to fourth ionization potentials as well as low-energy d-f and d-p excitation energies; i.e., reference data obtained with optimized (34s28p22d16f) even-tempered basis sets are reproduced with mean absolute errors of 0.003 (IP1), 0.013 (IP2), 0.030 (IP3), 0.098 (IP4), 0.070 (d-f), and 0.018 (d-p) eV. Results of molecular test calculations are presented for the lanthanide trihalides LnX(3) (Ln = La-Lu, X = F, Cl, Br, I) at the PBE0 hybrid density functional theory level. Compared to recently published basis sets of identical size, the sets proposed here show substantially smaller errors in the atomic test calculations as well as lower total energies and produce results of similar accuracy in the molecular calibration study.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Dolg, Michael UNSPECIFIED orcid.org/0000-0002-0538-0837 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-487848
DOI:	10.1021/ct200504u
Journal or Publication Title:	J. Chem. Theory Comput.
Volume:	7
Number:	10
Page Range:	S. 3131 - 3143
Date:	2011
Publisher:	AMER CHEMICAL SOC
Place of Publication:	WASHINGTON
ISSN:	1549-9626
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language GAUSSIAN-BASIS SETS; ELECTRONIC-STRUCTURE CALCULATIONS; CORRELATING BASIS-SETS; AB-INITIO; RELATIVISTIC PSEUDOPOTENTIALS; ATOMS; TRIHALIDES; APPROXIMATION; CALIBRATION; MOLECULES Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/48784