Beliz Sertcan
b22e23451d
example CAM-B3LYP XC section ( #2687 )
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Co-authored-by: Beliz Sertcan <beliz.sertcan@uzh.ch>
2023-03-16 15:51:23 +01:00
Frederick Stein
ab3d7a32b3
Add wb97x2 (Anna Hehn) ( #2030 )
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* Add xc sections of the wB97X-2 functional (Anna Hehn)
* Adjust thresholds
2022-03-28 16:23:52 +02:00
Frederick Stein
a3c0186439
LibXC: Add section for every functional
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SIRIUS: Append XC_ to LibXC functional names if absent
2021-03-05 15:56:24 +01:00
Matthias Krack
cb46e3b815
Fix unit conversion for non-local vdW cutoff
2019-11-19 13:15:57 +01:00
Juerg Hutter
74ef05b96a
vdW-DF functionals data files ( #559 )
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* vdW-DF functionals data files
* Remove non-ASCII character
2019-09-13 16:59:01 +02:00
Juerg Hutter
ec01bc2fbd
gCP potentials and Short range bond correction for vdW D3 method (general formula) ( #417 )
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* Short range bond correction for vdW D3 method, parameterize general formula
* gCP potentials input
* gCP energy/forces
* Debug forces
* gCP method
* Update to latest trunk version
* Adjust input interface
* Copyright banner and remove replicated file
2019-06-17 17:07:29 +02:00
Jürg Hutter
179c601326
Include of XC-section from data/xc_section possible
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svn-origin-rev: 18148
2017-11-28 14:13:28 +00:00
