NWChem functionality

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Topics related to current and future functionality of NWChem
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Announcement's Replies Views Last Action
Locked Sticky: Website shutting down. Moving forum to google groups
Started By : Edoapra
0 1011 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
Started By : Edoapra
0 13319 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
disp_dimer_ch4 QA case needs update for dispersion correction
Started By : Mernst
3 1812 Jun 3rd 1:15 pm
Edoapra
Intrinsic Reaction Coordinate/Minimum Energy Pathway (MEPGS) Calculation
Started By : MSiebert
4 4452 May 24th 3:47 am
Vladimir
MP2 Gradient ERI Storage
Started By : MSalim
2 1741 May 20th 3:08 pm
Edoapra
Mass-weighted nuclear hessian units
Started By : Fern954
1 2426 May 9th 9:35 am
Zork
"Forces" on BQs: Can they be stored in the RTDB
Started By : Logsdail
2 1736 May 2nd 1:05 am
Logsdail
Generating sigma profiles from COSMO calculations
Started By : Vandhana16
1 2161 Apr 8th 1:24 pm
Huub
Plotting excited state densities
Started By : Cchang
0 1769 Apr 3rd 2:23 pm
Cchang
Python scripting custom relaxation cycle
Started By : Exbuhe
3 2025 Mar 28th 1:16 am
Exbuhe
Embedding Grid in EMBPOT for Frozen Embedding
Started By : Logsdail
1 1746 Mar 17th 10:07 am
Niri
¤?B97X-D ?
Started By : CoolEsza
2 1819 Mar 10th 10:15 am
CoolEsza
TDDFT Transition densities
Started By : CoolEsza
0 1613 Mar 10th 10:10 am
CoolEsza
Saving one and two electron integrals
Started By : Kshrest
1 1950 Mar 7th 1:02 pm
Edoapra
output exchange energy and potential at each grid point
Started By : Shipenn
1 1993 Mar 6th 4:37 pm
Huub
Analytical Frequency for larger systems at Becke97-D/cc-pVTZ : ga_reorder: duplicate failed 0
Started By : Shilpinwchem
2 3040 Feb 27th 5:45 am
Shilpinwchem
TEC with COSMO
Started By : Sankh
0 1589 Feb 25th 12:35 pm
Sankh
NWChem Python: Is it possible to distribute processes and run 'task_gradient()' in parallel?
Started By : KhunWasut
0 1539 Feb 24th 3:44 pm
KhunWasut
Energy component in DFT functionals
Started By : Kmh603
2 1612 Feb 19th 1:07 am
Kmh603
Estimation of Nuclear Overhauser Effect Limit
Started By : Hhg
0 1727 Feb 16th 3:35 pm
Hhg
natural orbitals
Started By : Adam.k
5 3381 Feb 11th 7:13 am
Mark
Torsion Angle
Started By : Mark
0 1562 Feb 11th 1:38 am
Mark
Analytical Excited-State Gradients in Latest Build?
Started By : Pvallett
1 1576 Feb 10th 10:30 am
Niri
Constrained DFT (CDFT) with plane wave?
Started By : Binjiang
1 2099 Feb 5th 11:35 am
Huub
DPlot output
Started By : Perkinsj
0 1616 Feb 3rd 3:54 pm
Perkinsj
C to Fortran via RTDB
Started By : WillEverett
0 1805 Jan 28th 4:41 pm
WillEverett
polarizability calculation in nwchem
Started By : Tchantaw
1 1796 Jan 24th 6:20 pm
Edoapra

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