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physics.chem-ph2000★ 1.3k cited
Correlation consistent valence basis sets for use with the Stuttgart-Dresden-Bonn relativistic effective core potentials: the atoms Ga-Kr and In-Xe
Jan M. L. Martin, Andreas Sundermann
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…
physics.chem-ph2000★ 202 cited
Benchmark {\em ab initio} energy profiles for the gas-phase S2 reactions Y + CHX CHY + X (X,Y = F,Cl,Br). Validation of hybrid DFT methods
Srinivasan Parthiban, Glênisson de Oliveira, Jan M. L. Martin
The energetics of the gas-phase S2 reactions Y + CHX CHY + X (where X,Y = F, Cl, Br), were studied using (variants on) the recent W1 and W2 {\…
physics.chem-ph2000★ 133 cited
On the integration accuracy in molecular density functional theory calculations using Gaussian basis sets
Jan M. L. Martin, Charles W. Bauschlicher, Alessandra Ricca
The sensitivity of computed DFT (Density Functional Theory) molecular properties (including energetics, geometries, vibrational frequencies, and infrared intensities) to the radial…