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
Bug in Raman code
Started By : Sean
0 1911 Feb 2nd 6:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
0 1979 Jan 28th 2:50 pm
Edoapra
Sticky: NWChem 6.6 available for download
Started By : Edoapra
0 5489 Oct 20th 4:12 pm
Edoapra

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Thread Title Replies Views Last Action
"Forces" on BQs: Can they be stored in the RTDB
Started By : Logsdail
2 1119 May 2nd 1:05 am
Logsdail
Generating sigma profiles from COSMO calculations
Started By : Vandhana16
1 1363 Apr 8th 1:24 pm
Huub
Plotting excited state densities
Started By : Cchang
0 1110 Apr 3rd 2:23 pm
Cchang
Python scripting custom relaxation cycle
Started By : Exbuhe
3 1518 Mar 28th 1:16 am
Exbuhe
Embedding Grid in EMBPOT for Frozen Embedding
Started By : Logsdail
1 1110 Mar 17th 10:07 am
Niri
¤?B97X-D ?
Started By : CoolEsza
2 1250 Mar 10th 10:15 am
CoolEsza
TDDFT Transition densities
Started By : CoolEsza
0 970 Mar 10th 10:10 am
CoolEsza
Saving one and two electron integrals
Started By : Kshrest
1 1177 Mar 7th 1:02 pm
Edoapra
output exchange energy and potential at each grid point
Started By : Shipenn
1 1295 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 2066 Feb 27th 5:45 am
Shilpinwchem
TEC with COSMO
Started By : Sankh
0 971 Feb 25th 12:35 pm
Sankh
NWChem Python: Is it possible to distribute processes and run 'task_gradient()' in parallel?
Started By : KhunWasut
0 1027 Feb 24th 3:44 pm
KhunWasut
Energy component in DFT functionals
Started By : Kmh603
2 1026 Feb 19th 1:07 am
Kmh603
Estimation of Nuclear Overhauser Effect Limit
Started By : Hhg
0 1070 Feb 16th 3:35 pm
Hhg
natural orbitals
Started By : Adam.k
5 2203 Feb 11th 7:13 am
Mark
Torsion Angle
Started By : Mark
0 920 Feb 11th 1:38 am
Mark
Analytical Excited-State Gradients in Latest Build?
Started By : Pvallett
1 1027 Feb 10th 10:30 am
Niri
Constrained DFT (CDFT) with plane wave?
Started By : Binjiang
1 1286 Feb 5th 11:35 am
Huub
DPlot output
Started By : Perkinsj
0 1025 Feb 3rd 3:54 pm
Perkinsj
C to Fortran via RTDB
Started By : WillEverett
0 1136 Jan 28th 4:41 pm
WillEverett
polarizability calculation in nwchem
Started By : Tchantaw
1 1147 Jan 24th 6:20 pm
Edoapra
Multiple constained DFT
Started By : Rui
0 1018 Jan 24th 1:46 am
Rui
Mixed Plane Wave and GTO basis sets
Started By : Kressworks foundation
1 1293 Jan 21st 6:35 pm
Edoapra
interface to external programs: casino
Started By : Fulvio.ciriaco
0 1277 Jan 17th 5:00 am
Fulvio.ciriaco
CR-EOMCCSD(T) correction question
Started By : Louisgb
1 1381 Jan 8th 10:34 am
Karol

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