Toward accurate thermochemical models for transition metals: G3Large basis sets for atoms Sc-Zn

The Journal of Chemical Physics
Nicholas J MayhallVitaly Rassolov

Abstract

An augmented valence triple-zeta basis set, referred to as G3Large, is reported for the first-row transition metal elements Sc through Zn. The basis set is constructed in a manner similar to the G3Large basis set developed previously for other elements (H-Ar, K, Ca, Ga-Kr) and used as a key component in Gaussian-3 theory. It is based on a contraction of a set of 15s13p5d Gaussian primitives to 8s7p3d, and also includes sets of f and g polarization functions, diffuse spd functions, and core df polarization functions. The basis set is evaluated with triples-augmented coupled cluster [CCSD(T)] and Brueckner orbital [BD(T)] methods for a small test set involving energies of atoms, atomic ions, and diatomic hydrides. It performs well for the low-lying s-->d excitation energies of atoms, atomic ionization energies, and the dissociation energies of the diatomic hydrides. The Brueckner orbital-based BD(T) method performs substantially better than Hartree-Fock-based CCSD(T) for molecules such as NiH, where the starting unrestricted Hartree-Fock wavefunction suffers from a high degree of spin contamination. Comparison with available data for geometries of transition metal hydrides also shows good agreement. A smaller basis set without co...Continue Reading

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Citations

Sep 26, 2009·The Journal of Chemical Physics·Hailing WangTimothy C Steimle
Jul 17, 2009·The Journal of Chemical Physics·Nathan J DeYonkerAngela K Wilson
Jul 27, 2012·The Journal of Chemical Physics·Constantine N Sakellaris, Aristides Mavridis
Apr 1, 2014·Journal of Molecular Modeling·Douglas Henrique PereiraRogério Custodio
Jan 13, 2017·Journal of Chemical Theory and Computation·Zongtang FangDavid A Dixon
May 10, 2017·Journal of Chemical Theory and Computation·Chengwen LiuPengyu Ren
Apr 4, 2009·The Journal of Physical Chemistry. a·Nicholas J MayhallLarry A Curtiss
Sep 11, 2012·Journal of Chemical Theory and Computation·Bun ChanLeo Radom
Sep 14, 2010·Journal of Chemical Theory and Computation·Nicholas J Mayhall, Krishnan Raghavachari
Oct 19, 2021·The Journal of Physical Chemistry. a·Buu Q PhamMark S Gordon

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Software Mentioned

CCSD
extended
- SCF
ATOM
GAUSSIAN03
G3Large

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