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

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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

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