pyscf / pyscf/gpu4pyscf

Scanner for QMMMSCF

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#358 11 comments 0 reactions 1 assignee View on GitHub

@wxj6000 is already working on this.

Since Mar 21, 2025.

Dominant language
Cuda
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351
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84
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3d 2h
Merged PRs (30d)
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Description

I would like to use scanner (start from last result) in QMMM-PBC simulation. However, directly applying itrf.add_mm_charges to the instance created by pyscf.M will results in an error. If I use set_geom_ to update the coordinate of MM atoms and use scanner, the results is different. So how shall I do?

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