Straightforward and Accurate Automatic Auxiliary Basis Set Generation for Molecular Calculations with Atomic Orbital Basis Sets

Atomic Orbital Basis Sets for Molecular Interactions

In preparation for computational work with molecular orbitals written as linear combinaions of atomic orbitals, for first and second row atoms, we have developed a general procedure to parametrize linear combinations of Gaussian orbitals. We used a Gaussian transform, and a Gauss-Legendre quadrature, to express hydrogenic orbitals (with the correct long-range dependence for collisions) as contr...

Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases.

We present a library of Gaussian basis sets that has been specifically optimized to perform accurate molecular calculations based on density functional theory. It targets a wide range of chemical environments, including the gas phase, interfaces, and the condensed phase. These generally contracted basis sets, which include diffuse primitives, are obtained minimizing a linear combination of the ...

Auxiliary Basis Sets for Density Fitting Mp2 Calculations: Correlation Consistent Basis Sets for the 5d Elements Hf-pt

Auxiliary basis sets specifically matched to the correlation consistent cc-pVnZ-PP, ccpwCVnZ-PP, aug-cc-pVnZ-PP and aug-cc-pwCVnZ-PP orbital basis sets (used in conjunction with pseudopotentials) for the 5d transition metal elements Hf-Pt have been optimized for use in density fitting second-order Møller-Plesset perturbation theory and other correlated ab initio methods. Calculations of the sec...

Property-optimized gaussian basis sets for molecular response calculations.

With recent advances in electronic structure methods, first-principles calculations of electronic response properties, such as linear and nonlinear polarizabilities, have become possible for molecules with more than 100 atoms. Basis set incompleteness is typically the main source of error in such calculations since traditional diffuse augmented basis sets are too costly to use or suffer from ne...

Conductance calculations with a wavelet basis set