• Ram Kumar

A basis set is a set of functions combined linearly to model molecular orbitals. Basis functions can be considered as representing the atomic orbital of the atoms and are introduced in quantum chemical calculations because the equations defining the molecular orbitals are otherwise very difficult to solve. The selection of a basis set for quantum chemical calculations is very important. It is sometimes possible to use small basis sets to obtain good chemical accuracy, but calculations can often be significantly improved by the addition of diffuse and polarization functions. The purpose of the current study is to find basis set correlations with quantum chemical computations.

Basis Set, Quantum chemistry, DFT, MP2, NLO materials, SHG, STO, GTO

"Basis Set and their correlations with quantum chemical computations", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.2, Issue 3, page no.22-27, March-2015, Available :http://www.jetir.org/papers/JETIR1701705.pdf

"Basis Set and their correlations with quantum chemical computations", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.2, Issue 3, page no. pp22-27, March-2015, Available at : http://www.jetir.org/papers/JETIR1701705.pdf