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| Main Authors: | , , |
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| Format: | Preprint |
| Published: |
2024
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2403.05389 |
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| _version_ | 1866914960998662144 |
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| author | Gunasekera, Alexander Lee, Nicholas Tew, David P. |
| author_facet | Gunasekera, Alexander Lee, Nicholas Tew, David P. |
| contents | Properly spin-adapted coupled-cluster theory for general open-shell configurations remains an active area of research in electronic structure theory. In this contribution we examine Lindgren's normal-ordered exponential ansatz to correlate specific spin states using spin-free excitation operators, with the aid of automatic equation generation software. We present an intermediately normalised and size-extensive reformulation of the unlinked working equations, and analyse the performance of the method with single and double excitations for simple molecular systems in terms of accuracy and size-consistency. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2403_05389 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Multi-reference coupled cluster theory using the normal ordered exponential ansatz Gunasekera, Alexander Lee, Nicholas Tew, David P. Chemical Physics Properly spin-adapted coupled-cluster theory for general open-shell configurations remains an active area of research in electronic structure theory. In this contribution we examine Lindgren's normal-ordered exponential ansatz to correlate specific spin states using spin-free excitation operators, with the aid of automatic equation generation software. We present an intermediately normalised and size-extensive reformulation of the unlinked working equations, and analyse the performance of the method with single and double excitations for simple molecular systems in terms of accuracy and size-consistency. |
| title | Multi-reference coupled cluster theory using the normal ordered exponential ansatz |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2403.05389 |