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updates from master #996
Merged
nwchemgit
merged 18 commits into
nwchemgit:hotfix/release-7-2-0
from
edoapra:hotfix/release-7-2-0
Aug 14, 2024
Merged
updates from master #996
nwchemgit
merged 18 commits into
nwchemgit:hotfix/release-7-2-0
from
edoapra:hotfix/release-7-2-0
Aug 14, 2024
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spin-unrestricted SCF calculations (PM, IBO) and separate occ/vir localization (PM)
and modified where and from where lmotrans files are stored.
and fixed inconsistency in prp.F re. dipole moment when localization is requested.
…. Routine ibo_localization was called from localization_driver with two additional arguments, now removed, that were not used in the routine. Calls to pm_localization had the same two unused arguments removed for consistency. QA test output localize-ibo-aa was updated so the test doesn't fail.
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