Molecular properties calculated with Gaussian basis sets optimized in molecule’s local environments

Abstract

Both of centers and exponents of atom-derived standard Gaussian basis sets are re-optimized in structure unit group (SUG) environments which have been recently proposed [Chem. Phys. Lett. 765(2021) 138285]. For McLean’s 6-311G, Gaussian type orbitals belong in SUG’s core- and hydrogen atoms are float-scaled by iterative searching of minimum SUG-energy, and applied to calculate molecular energy and its components, virial ratio and dipole moment. Results are compared with ones calculated by using the highest quality basis sets (6-311++G(3fd,3dp), aug-cc-pVQZ).