NWChem functionality

Announcement's Replies Views Last Action
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

Jump to page 1Prev 25789101112Next 25Last
Thread Title Replies Views Last Action
2d Materials
0 1615 Jul 10th 4:56 am
Chuard
Mo overlap.
1 2260 Jul 1st 6:57 pm
Huub
disp_dimer_ch4 QA case needs update for dispersion correction
3 1864 Jun 3rd 1:15 pm
Edoapra
Intrinsic Reaction Coordinate/Minimum Energy Pathway (MEPGS) Calculation
4 4528 May 24th 3:47 am
Vladimir
MP2 Gradient ERI Storage
2 1794 May 20th 3:08 pm
Edoapra
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
1 2203 Apr 8th 1:24 pm
Huub
Plotting excited state densities
0 1806 Apr 3rd 2:23 pm
Cchang
Python scripting custom relaxation cycle
3 2077 Mar 28th 1:16 am
Exbuhe
Embedding Grid in EMBPOT for Frozen Embedding
1 1781 Mar 17th 10:07 am
Niri
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
0 1624 Feb 25th 12:35 pm
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
natural orbitals
5 3422 Feb 11th 7:13 am
Mark
Torsion Angle
0 1594 Feb 11th 1:38 am
Mark
Analytical Excited-State Gradients in Latest Build?
1 1618 Feb 10th 10:30 am
Niri
Constrained DFT (CDFT) with plane wave?
1 2134 Feb 5th 11:35 am
Huub
DPlot output
0 1652 Feb 3rd 3:54 pm
Perkinsj
C to Fortran via RTDB
0 1838 Jan 28th 4:41 pm
WillEverett

Forum >> NWChem's corner >> NWChem functionality
Jump to page 1Prev 25789101112Next 25Last