An assessment of frozen natural orbitals and band gaps using equation of motion coupled cluster theory: a case study on polyacene and trans-polyacetylene
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arXiv
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| Autori principali: | , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| _version_ | 1866929242702348288 |
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| author | Windom, Zachary W. Lam, AV Perera, Ajith Bartlett, Rodney J. |
| author_facet | Windom, Zachary W. Lam, AV Perera, Ajith Bartlett, Rodney J. |
| contents | Frozen natural orbitals (FNOs) are used to augment IP/EA-EOM-CCSD calculations targeting the band gap of trans-polyacetylene and polyacene. We show the resulting electron affinities (EAs), ionization potentials (IPs), and extrapolated band gaps incur errors that are largely tunable to a desired accuracy, yet require many orders of magnitude fewer core-hours as compared to the corresponding full calculation. The relationship between various FNO truncation schemes and (cc-pV$n$Z) basis set is also examined. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2402_08776 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | An assessment of frozen natural orbitals and band gaps using equation of motion coupled cluster theory: a case study on polyacene and trans-polyacetylene Windom, Zachary W. Lam, AV Perera, Ajith Bartlett, Rodney J. Chemical Physics Frozen natural orbitals (FNOs) are used to augment IP/EA-EOM-CCSD calculations targeting the band gap of trans-polyacetylene and polyacene. We show the resulting electron affinities (EAs), ionization potentials (IPs), and extrapolated band gaps incur errors that are largely tunable to a desired accuracy, yet require many orders of magnitude fewer core-hours as compared to the corresponding full calculation. The relationship between various FNO truncation schemes and (cc-pV$n$Z) basis set is also examined. |
| title | An assessment of frozen natural orbitals and band gaps using equation of motion coupled cluster theory: a case study on polyacene and trans-polyacetylene |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2402.08776 |