NWChem functionality

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
0 1715 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
0 13620 Dec 14th 2:51 pm
Edoapra

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Radial integration
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Bob79
geometry optimization
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Vitoversace
fractional number of electrons with HF
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Nazarov
about dplot functionality in a rt-tddft job
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Abagg
"number of contraction max"
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Edoapra
2d Materials
0 1615 Jul 10th 4:56 am
Chuard
Mo overlap.
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Huub
disp_dimer_ch4 QA case needs update for dispersion correction
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Intrinsic Reaction Coordinate/Minimum Energy Pathway (MEPGS) Calculation
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Vladimir
MP2 Gradient ERI Storage
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Mass-weighted nuclear hessian units
1 2465 May 9th 9:35 am
Zork
"Forces" on BQs: Can they be stored in the RTDB
2 1781 May 2nd 1:05 am
Logsdail
Generating sigma profiles from COSMO calculations
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Huub
Plotting excited state densities
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Cchang
Python scripting custom relaxation cycle
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Exbuhe
Embedding Grid in EMBPOT for Frozen Embedding
1 1781 Mar 17th 10:07 am
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Ï?B97X-D ?
2 1856 Mar 10th 10:15 am
CoolEsza
TDDFT Transition densities
0 1655 Mar 10th 10:10 am
CoolEsza
Saving one and two electron integrals
1 1977 Mar 7th 1:02 pm
Edoapra
output exchange energy and potential at each grid point
1 2041 Mar 6th 4:37 pm
Huub
Analytical Frequency for larger systems at Becke97-D/cc-pVTZ : ga_reorder: duplicate failed 0
2 3087 Feb 27th 5:45 am
Shilpinwchem
TEC with COSMO
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Sankh
NWChem Python: Is it possible to distribute processes and run 'task_gradient()' in parallel?
0 1568 Feb 24th 3:44 pm
KhunWasut
Energy component in DFT functionals
2 1653 Feb 19th 1:07 am
Kmh603
Estimation of Nuclear Overhauser Effect Limit
0 1755 Feb 16th 3:35 pm
Hhg

Forum >> NWChem's corner >> NWChem functionality
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