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A new computational framework for spinor-based relativistic exact two-component calculations using contracted basis functions

Authors :
Zhang, Chaoqun
Peterson, Kirk A.
Dyall, Kenneth G.
Cheng, Lan
Publication Year :
2024

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.

Subjects

Subjects :
Physics - Chemical Physics

Details

Database :
arXiv
Publication Type :
Report
Accession number :
edsarx.2405.04008
Document Type :
Working Paper