Correlation consistent valence basis sets for use with the Stuttgart–Dresden–Bonn relativistic effective core potentials: The atoms Ga–Kr and In–Xe

Abstract

We propose large-core correlation-consistent pseudopotential basis sets for the heavy p-block elements Ga-Kr and In-Xe. The basis sets are of cc-pVTZ and cc-pVQZ quality, and have been optimized for use with the large-core (valence-electrons only) Stuttgart-Dresden-Bonn relativistic pseudopotentials.Validation calculations on a variety of third-row and fourth-row diatomics suggest them to be comparable in quality to the all-electron cc-pVTZ and cc-pVQZ basis sets for lighter elements. Especially the SDB-cc-pVQZ basis set in conjunction with a core polarization potential (CPP) yields excellent agreement with experiment for compounds of the later heavy p-block elements.For accurate calculations on Ga (and, to a lesser extent, Ge) compounds, explicit treatment of 13 valence electrons appears to be desirable, while it seems inevitable for In compounds. For Ga and Ge, we propose correlation consistent basis sets extended for (3d) correlation. For accurate calculations on organometallic complexes of interest to homogenous catalysis, we recommend a combination of the standard cc-pVTZ basis set for first-and second-row elements, the presently derived SDB-cc-pVTZ basis set for heavier p-block elements, and for transition metals, the small-core [6s5p3d] Stuttgart-Dresden 1 basis set-RECP combination supplemented by (2f 1g) functions with exponents given in the Appendix to the present paper.

Oxygen Atom Transfer and Oxidative Water Incorporation in Cuboidal Mn3MOn Complexes Based on Synthetic, Isotopic Labeling, and Computational Studies

“…This compares to an RMS error of 0.292 V for M06 for the same basis set. We see that our basis set (including the two f -functions from [5] on each metal) performs 0.04 to 0.08 V better than the Dunning correlation-consistent triple-ζ basis set which includes a double set of polarization functions, cc-pVTZ-(-f) ++ .…”

“…was added to phosphorus [5]), LACV3P**++ for Mn (to which two f -funtion with exponents α = 0.795 and α = 3.118 were added to Manganese [5]); and LAV3D** for Ca to obtain the final energetics. [4].…”

Determination of the Ground Electronic State in Transition Metal Halides: ZrF

“…All calculations carried out in this work have been performed with the program MOLPRO 23 running on the HP-XC 4000 cluster of the ULB/VUB computing 27 augmented by 3f and 2g Gaussian primitives playing the role of polarization functions. 28 The aug-cc-pVTZ correlation consistent basis set 29,30 is used for the fluorine atom. The equilibrium geometry of the three low-lying states were determined at the IC-MRCIþQ level of theory using the numerical quadratic steepest descent algorithm implemented in MOLPRO.…”

Manganese(II) complexes with thiosemicarbazones as potential anti-Mycobacterium tuberculosis agents

“…This set of tests also used a GGA functional method, BP86 [33], a hybrid meta-GGA, M06 [34], a double hybrid functional, B2-PLYP [35] and also the HF method. In addition, different basis sets were applied to the Mn atom, such as double-ζ LANL2DZ with ECP [31,32], the correlation consistent valence triple-ζ basis set with a Stuttgart-Dresden-Bonn fully relativistic effective core potential ECP10MDF [which will be referred in the text as VTZ-(ecp-10mdf)] [36,37] and also Weigend and Ahlrichs Def2-TVZP basis set [38] to whole system (see Supplementary material). Dichloromethane solvation effect was calculated with the continuous surface charge polarizable continuum model IEFPCM [39].…”