.png){kind=icon}
.png){kind=icon}
Return
Error-consistent basis sets for large-core ECPs for elements La–Lu
.png){kind=icon}
OA
AI
DOI：10.1039/D5CP04944J.png)
.png){kind=icon}
Original request for help.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
We present the extension of the system of error-consistent segmented contracted Gaussian basis sets (Karlsruhe def2-bases [Weigend and Ahlrichs; Phys. Chem. Chem. Phys.; 2005; 7; 3297–3305]) for the lanthanide large core effective core potentials (lcECPs) designed by Dolg; Stoll; Savin and Preuss; Theor. Chim. Acta; 1989; 75; 173–194. For La–Lu; sets of double zeta (“split”; S); triple zeta (TZ); and quadruple zeta (QZ) valence (V) quality were optimized in atomic Hartree–Fock calculations for each of the different lcECPs that model the occupations fn−k; k = 0; 1; 2; and n being the (typical) ground state f shell occupation; e.g. for Pr; n = 3; for each of the occupations f3; f2; and f1; an SV; TZV; and QZV basis were optimized and termed lcecp-k-XV (k = 0; 1; 2; X = S; TZ; QZ). Polarization functions for the quadruple zeta valence bases were taken from Weigand; Cao; Yang; and Dolg; Theor. Chem. Acc.; 2010; 126; 117–127; for the smaller basis sets they were appropriately reduced. The conformity with the def2-series in regards to error-consistency was assessed for a set of 120 molecules by comparing distances; bond angles; vibration frequencies and exchange reaction energies in regards to the basis set limit and also to all-electron scalar relativistic calculations.
Keywords:
lanthanide elements
effective core potentials
basis set optimization
Hartree–Fock calculations
error-consistent basis sets
Journal
P
IF:
0
Papers:
964
Citations:
0