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updates [ci skip]

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Edoardo Aprà 2022-11-15 17:11:09 -08:00 • committed by GitHub
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release.notes.7.2.0
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@ -12,16 +12,33 @@ NWChem 7.2.0 will be released with the latest Global Arrays Toolkit (v5.8.2).
NEW FUNCTIONALITY
Modules:
Molecular GW
Modules:
Molecular GW
Interfaces:
* Plumed
* Libxc
* tblite
Interfaces:
Plumed
Libxc
tblite
env. variable USE_HWOPT: when USE_HWOPT=n all hardware (non-dynamic) optimizations are not used (e.g. gcc -march=native)
COSMO updates
ADFT XC method
New DFT XC functionals
* r2SCAN0
* r2scan-D3 and rscan-D3
* n12-sx
* mn15 and mn15-l
* mn12-sx and mm12-l
* revm11
* wb97, wb97-d3 and wb97x
* r2SCAN, r2SCAN-L
BUG FIXES/ENHANCEMENTS