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The two coefficients have utilized the convention i>=j, a>=b, as shown in https://github.com/pyscf/pyscf/blob/master/pyscf/ci/ucisd.py#L351 . After applying the contraction H*c, the coefficients elements of i<j or a<b are removed by the amplitudes_to_cisdvec function.

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Converted from issue

This discussion was converted from issue #1875 on January 27, 2025 01:02.