Spin-free exact two-component linear response coupled cluster theory for estimation of frequency-dependent second-order property
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arXiv
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| Autores principales: | , , |
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| Formato: | Preprint |
| Publicado: |
2024
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| _version_ | 1866914816273154048 |
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| author | Chakraborty, Sudipta Mukhopadhyay, Tamoghna Dutta, Achintya Kumar |
| author_facet | Chakraborty, Sudipta Mukhopadhyay, Tamoghna Dutta, Achintya Kumar |
| contents | We have presented the theory, implementation, and benchmark results for the one-electronic variant of spin-free exact two-component (SFX2C1e) linear response coupled cluster (LRCCSD) theory for static and dynamic polarizabilities of atoms and molecules in the spin-adapted formulation. The resolution of identity (RI) approximation for two-electron integrals has been used to reduce the computational cost of the calculation and has been shown to have a negligible effect on accuracy. The calculated static and dynamic polarizability values agree very well with the more expensive X2C-LRCCSD and experimental results. Our calculated results show that accurate predictions of polarizabilities of atoms and molecules containing heavy atoms require the use of a large basis set containing an adequate number of diffuse functions, in addition to accounting for electron correlation and relativistic effects. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2404_05869 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Spin-free exact two-component linear response coupled cluster theory for estimation of frequency-dependent second-order property Chakraborty, Sudipta Mukhopadhyay, Tamoghna Dutta, Achintya Kumar Chemical Physics We have presented the theory, implementation, and benchmark results for the one-electronic variant of spin-free exact two-component (SFX2C1e) linear response coupled cluster (LRCCSD) theory for static and dynamic polarizabilities of atoms and molecules in the spin-adapted formulation. The resolution of identity (RI) approximation for two-electron integrals has been used to reduce the computational cost of the calculation and has been shown to have a negligible effect on accuracy. The calculated static and dynamic polarizability values agree very well with the more expensive X2C-LRCCSD and experimental results. Our calculated results show that accurate predictions of polarizabilities of atoms and molecules containing heavy atoms require the use of a large basis set containing an adequate number of diffuse functions, in addition to accounting for electron correlation and relativistic effects. |
| title | Spin-free exact two-component linear response coupled cluster theory for estimation of frequency-dependent second-order property |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2404.05869 |