A new computational framework for spinor-based relativistic exact two-component calculations using contracted basis functions
Abstract
A new computational framework for spinor-based relativistic exact two-component (X2C) calculations is developed using contracted basis sets with a spin-orbit contraction scheme. Generally contracted j-adapted basis sets using primitive functions in the correlation-consistent basis sets are constructed for the X2C Hamiltonian with atomic mean-field spin-orbit integrals (the X2CAMF scheme). The contraction coefficients are taken from atomic X2CAMF Hartree-Fock spinors, hereby following the simple concept of linear combination of atomic orbitals (LCAOs). Benchmark calculations of spin-orbit splittings, equilibrium bond lengths, and harmonic vibrational frequencies demonstrate the accuracy and efficacy of the j-adapted spin-orbit contraction scheme.
Cite
@article{arxiv.2405.04008,
title = {A new computational framework for spinor-based relativistic exact two-component calculations using contracted basis functions},
author = {Chaoqun Zhang and Kirk A. Peterson and Kenneth G. Dyall and Lan Cheng},
journal= {arXiv preprint arXiv:2405.04008},
year = {2024}
}