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Error in dmrginit.py with high symmetry

Open i-gianni opened this issue 6 months ago • 3 comments

Dear developers,

As the title suggests. When I try to use the dmrginit.py tool on a molecule with a high degree of symmetry (D2h) an error occurs right at the end of the execution. Specifically, the det2mps_su2u1pg executable crashes. Are you aware of this problem or do you thinks this might be a problem in my input? Thanks in advance for any answer. Best,

Ivan Giannì

i-gianni avatar Aug 27 '24 14:08 i-gianni