Question

Can someone please explain what a aug-cc-pVDZ basis set is in Physical chemistry using Gaussian?

Answer 1

A basis set in theoretical and computational chemistry is a set of functions (called basis functions) which are combined in linear combinations (generally as part of a quantum chemical calculation) to create molecular orbitals. For convenience these functions are typically atomic orbitals centered on atoms, but can theoretically be any function; plane waves are frequently used in materials calculations.

Some of the most widely used basis sets are those developed by Dunning and coworkers,[5] since they are designed to converge systematically to the complete-basis-set (CBS) limit using empirical extrapolation techniques. For first- and second-row atoms, the basis sets are cc-pVNZ where N=D,T,Q,5,6,... (D=double, T=triples, etc.). The 'cc-p', stands for 'correlation-consistent polarized' and the 'V' indicates they are valence-only basis sets. They include successively larger shells of polarization (correlating) functions (d, f, g, etc.). More recently these 'correlation-consistent polarized' basis sets have become widely used and are the current state of the art for correlated or post-Hartree