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Published 20 hours ago • verified publisher icon pyscf

Pointcharge support

Open RagnarB83 opened this issue 3 months ago • 1 comments

Hi, very nice project. I'm developing ASH, a general QM/MM program with interfaces to many programs including pySCF: https://github.com/RagnarB83/ash

In order for gpu4pyscf to be applicable to QM/MM, basic pointcharge support would be required (i.e. for standard electrostatic embedded QM/MM). As far as I can tell, a compatible pyscf.qmmm.mm_charge function would be needed: currently we get an assertion error: assert (isinstance(method, (scf.hf.SCF, mcscf.casci.CASBase)))

Is pointcharge support planned?

RagnarB83 avatar May 13 '24 13:05 RagnarB83