Correlation Consistent Basis Sets and Core Polarization Potentials for Al-Ar with ccECP Pseudopotentials.

ABSTRACT: New correlation consistent basis sets for the second-row atoms (Al-Ar) to be used with the neon-core correlation consistent effective core potentials (ccECPs) have been developed. The basis sets, denoted cc-pV(n+d)Z-ccECP (n = D, T, Q), include the "tight"-d functions that are known to be important for second-row elements. Sets augmented with additional diffuse functions are also reported. Effective core polarization potentials (CPPs) to account for the effect of core-valence correlation have been adjusted for the same elements, and two different forms of the CPP cutoff function have been analyzed. The accuracy of both the basis sets and the CPPs is assessed through benchmark calculations at the coupled-cluster level of theory for atomic and molecular properties. Agreement wi

SUBMITTER: Hill AN 

PROVIDER: S-EPMC9442647 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature