A new computational framework for spinor-based relativistic exact two-component calculations using contracted basis functions
Fuente:
arXiv
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| Autori principali: | , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| _version_ | 1866914787023126528 |
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| author | Zhang, Chaoqun Peterson, Kirk A. Dyall, Kenneth G. Cheng, Lan |
| author_facet | Zhang, Chaoqun Peterson, Kirk A. Dyall, Kenneth G. Cheng, Lan |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2405_04008 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | A new computational framework for spinor-based relativistic exact two-component calculations using contracted basis functions Zhang, Chaoqun Peterson, Kirk A. Dyall, Kenneth G. Cheng, Lan Chemical Physics 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. |
| title | A new computational framework for spinor-based relativistic exact two-component calculations using contracted basis functions |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2405.04008 |