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How to generate the symmetry information directly? #36

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sym823808458 opened this issue Mar 7, 2020 · 0 comments
Open

How to generate the symmetry information directly? #36

sym823808458 opened this issue Mar 7, 2020 · 0 comments

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@sym823808458
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Hello,everyone
I use qchem to generate a .fchk file.For now I wanna know the point group directly，and know the irreduable representation of HOMO or LUMO orbitals，like Ag or Bu something like that.
I use the "symmetize structure",but couldn't see any clue here.
Please, could any one tell me what to do?

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