An efficient method for generating property-energy consistent basis sets. New pecJ-n (n = 1, 2) basis sets for high-quality calculations of indirect nuclear spin-spin coupling constants involving 1H, 13C, 15N, and 19F nuclei.

Abstract

This paper presents a new method of generating property-energy consistent (PEC) basis sets that can be applied to any arbitrary molecular property. The PEC method generates a basis set that is optimized for the molecular property under interest, providing the least possible total molecular energy. The main algorithm of the PEC approach involves Monte Carlo simulations to generate random exponents in the predetermined range. In this work, the PEC method is introduced in the example of generation of new pecJ-n (n = 1, 2) basis sets suited for high-quality correlated calculations of indirect nuclear spin-spin coupling constants involving the most popular NMR-active nuclei: 1H, 13C, 15N, and 19F.