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Newer versions of GPU4PySCF break the nuclear gradient implementation #80

Description

@kjh-giesbertz

problem

From GPU4PySCF 1.7.2 the routine grids_noresponse_cc is not available anymore which is used in the implementation for the nuclear gradient calculation

quick fix

limit the version of gpu4pyscf to max 1.7.0

real fix

Fix the nuclear gradient calculation

Activity

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