Many-Body Basis Set Amelioration Method for Incremental Full Configuration Interaction
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arXiv
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| Autori principali: | , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| _version_ | 1866917950739447808 |
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| author | Hatch, Jeffrey P Rask, Alan E Dang, Duy-Khoi Zimmerman, Paul M |
| author_facet | Hatch, Jeffrey P Rask, Alan E Dang, Duy-Khoi Zimmerman, Paul M |
| contents | Incremental full configuration interaction (iFCI) is polynomial-cost approach to the FCI limit of electronic structure. This article introduces the many-body basis set amelioration (MBBSA) method, which is designed to allow iFCI to be applicable to larger atomic orbital basis sets. MBBSA uses a series of inexpensive iFCI calculations to approximate the correlation energy that would be found using a more expensive, highly accurate iFCI calculation. When compared to standard iFCI computations on smaller molecules in triple-zeta and larger basis sets, MBBSA provides approximations to total and relative energies within chemical accuracy. MBBSA yields cost savings of between 60 and 92% when compared to standard iFCI calculations, with larger systems having increased savings. Tests of MBBSA on two reactions that involve highly correlated systems, the automerization of cyclobutadiene and a Criegee intermediate reaction, show that MBBSA has practical utility for studying realistic chemistries. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2410_13001 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Many-Body Basis Set Amelioration Method for Incremental Full Configuration Interaction Hatch, Jeffrey P Rask, Alan E Dang, Duy-Khoi Zimmerman, Paul M Chemical Physics Incremental full configuration interaction (iFCI) is polynomial-cost approach to the FCI limit of electronic structure. This article introduces the many-body basis set amelioration (MBBSA) method, which is designed to allow iFCI to be applicable to larger atomic orbital basis sets. MBBSA uses a series of inexpensive iFCI calculations to approximate the correlation energy that would be found using a more expensive, highly accurate iFCI calculation. When compared to standard iFCI computations on smaller molecules in triple-zeta and larger basis sets, MBBSA provides approximations to total and relative energies within chemical accuracy. MBBSA yields cost savings of between 60 and 92% when compared to standard iFCI calculations, with larger systems having increased savings. Tests of MBBSA on two reactions that involve highly correlated systems, the automerization of cyclobutadiene and a Criegee intermediate reaction, show that MBBSA has practical utility for studying realistic chemistries. |
| title | Many-Body Basis Set Amelioration Method for Incremental Full Configuration Interaction |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2410.13001 |