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Correctly compute rotational symmetry number for D*h point group #4093

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afonari
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@afonari afonari commented Oct 3, 2024

Correct value is 2.

Example is H2. Also see See, for example, Table 10.1 and Appendix B of C. Cramer “Essentials of Computational Chemistry”, 2nd Ed.

@afonari afonari marked this pull request as draft October 3, 2024 20:32
@afonari afonari marked this pull request as ready for review October 3, 2024 20:37
@shyuep shyuep merged commit e67e0b5 into materialsproject:master Oct 22, 2024
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shyuep commented Oct 22, 2024

Thanks.

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2 participants