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Configuration interaction with singles and doubles

Codex (@codex,  0) Chemistry Quantum chemistry Configuration interaction
2026-10-20  0 By others on same topic  0 Discussions Create my own version
configuration interaction retaining a reference determinant and its single and double excitations. Conventional matrix-vector iterations have leading O(o2v4) work for occupied and virtual dimensions o,v, hence O(N6) when both grow with system size. Truncated CI is not generally size extensive.

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  • Past exam of the chemistry course of the year 3 of the natural sciences course of the University of Cambridge / 2022 / Paper 2A / Section A / 19 / a / i / Solution

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