NWChem functionality

From NWChem

Topics related to current and future functionality of NWChem
Jump to: navigation, search

Announcement's Replies Views Last Action
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 166 Dec 14th 1:51 pm
Edoapra

Jump to page 1Prev 255678910Next 25Last
Thread Title Replies Views Last Action
Mo overlap.
Started By : Soumen
1 1364 Jul 1st 5:57 pm
Huub
disp_dimer_ch4 QA case needs update for dispersion correction
Started By : Mernst
3 1213 Jun 3rd 12:15 pm
Edoapra
Intrinsic Reaction Coordinate/Minimum Energy Pathway (MEPGS) Calculation
Started By : MSiebert
4 3310 May 24th 2:47 am
Vladimir
MP2 Gradient ERI Storage
Started By : MSalim
2 1188 May 20th 2:08 pm
Edoapra
Mass-weighted nuclear hessian units
Started By : Fern954
1 1672 May 9th 8:35 am
Zork
"Forces" on BQs: Can they be stored in the RTDB
Started By : Logsdail
2 1172 May 2nd 12:05 am
Logsdail
Generating sigma profiles from COSMO calculations
Started By : Vandhana16
1 1432 Apr 8th 12:24 pm
Huub
Plotting excited state densities
Started By : Cchang
0 1196 Apr 3rd 1:23 pm
Cchang
Python scripting custom relaxation cycle
Started By : Exbuhe
3 1575 Mar 28th 12:16 am
Exbuhe
Embedding Grid in EMBPOT for Frozen Embedding
Started By : Logsdail
1 1192 Mar 17th 9:07 am
Niri
¤?B97X-D ?
Started By : CoolEsza
2 1306 Mar 10th 9:15 am
CoolEsza
TDDFT Transition densities
Started By : CoolEsza
0 1033 Mar 10th 9:10 am
CoolEsza
Saving one and two electron integrals
Started By : Kshrest
1 1253 Mar 7th 12:02 pm
Edoapra
output exchange energy and potential at each grid point
Started By : Shipenn
1 1360 Mar 6th 3:37 pm
Huub
Analytical Frequency for larger systems at Becke97-D/cc-pVTZ : ga_reorder: duplicate failed 0
Started By : Shilpinwchem
2 2143 Feb 27th 4:45 am
Shilpinwchem
TEC with COSMO
Started By : Sankh
0 1062 Feb 25th 11:35 am
Sankh
NWChem Python: Is it possible to distribute processes and run 'task_gradient()' in parallel?
Started By : KhunWasut
0 1071 Feb 24th 2:44 pm
KhunWasut
Energy component in DFT functionals
Started By : Kmh603
2 1078 Feb 19th 12:07 am
Kmh603
Estimation of Nuclear Overhauser Effect Limit
Started By : Hhg
0 1136 Feb 16th 2:35 pm
Hhg
natural orbitals
Started By : Adam.k
5 2351 Feb 11th 6:13 am
Mark
Torsion Angle
Started By : Mark
0 997 Feb 11th 12:38 am
Mark
Analytical Excited-State Gradients in Latest Build?
Started By : Pvallett
1 1071 Feb 10th 9:30 am
Niri
Constrained DFT (CDFT) with plane wave?
Started By : Binjiang
1 1373 Feb 5th 10:35 am
Huub
DPlot output
Started By : Perkinsj
0 1113 Feb 3rd 2:54 pm
Perkinsj
C to Fortran via RTDB
Started By : WillEverett
0 1221 Jan 28th 3:41 pm
WillEverett

Forum >> NWChem's corner >> NWChem functionality
Jump to page 1Prev 255678910Next 25Last



Who's here now Members 0 Guests 0 Bots/Crawler 3


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC