Journal article
Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc-Zn
The Journal of chemical physics, Vol.123(6), pp.64107-64107
08/08/2005
Handle:
https://hdl.handle.net/2376/114580
PMID: 16122300
Abstract
Sequences of basis sets that systematically converge towards the complete basis set (CBS) limit have been developed for the first-row transition metal elements Sc-Zn. Two families of basis sets, nonrelativistic and Douglas-Kroll-Hess (-DK) relativistic, are presented that range in quality from triple-zeta to quintuple-zeta. Separate sets are developed for the description of valence (3d4s) electron correlation (cc-pVnZ and cc-pVnZ-DK; n = T,Q, 5) and valence plus outer-core (3s3p3d4s) correlation (cc-pwCVnZ and cc-pwCVnZ-DK; n = T,Q, 5), as well as these sets augmented by additional diffuse functions for the description of negative ions and weak interactions (aug-cc-pVnZ and aug-cc-pVnZ-DK). Extensive benchmark calculations at the coupled cluster level of theory are presented for atomic excitation energies, ionization potentials, and electron affinities, as well as molecular calculations on selected hydrides (TiH, MnH, CuH) and other diatomics (TiF, Cu2). In addition to observing systematic convergence towards the CBS limits, both 3s3p electron correlation and scalar relativity are calculated to strongly impact many of the atomic and molecular properties investigated for these first-row transition metal species.
Metrics
8 Record Views
Details
- Title
- Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc-Zn
- Creators
- Nikolai B Balabanov - Department of Chemistry, Washington State University, Pullman, Washington 99164-4630, USA. nick@mail.wsu.eduKirk A Peterson
- Publication Details
- The Journal of chemical physics, Vol.123(6), pp.64107-64107
- Academic Unit
- Chemistry, Department of
- Publisher
- United States
- Identifiers
- 99900548335001842
- Language
- English
- Resource Type
- Journal article