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
disp_dimer_ch4 QA case needs update for dispersion correction	3	1862	Jun 3rd 1:15 pm Edoapra
Intrinsic Reaction Coordinate/Minimum Energy Pathway (MEPGS) Calculation	4	4526	May 24th 3:47 am Vladimir
MP2 Gradient ERI Storage	2	1792	May 20th 3:08 pm Edoapra
Mass-weighted nuclear hessian units	1	2463	May 9th 9:35 am Zork
"Forces" on BQs: Can they be stored in the RTDB	2	1779	May 2nd 1:05 am Logsdail
Generating sigma profiles from COSMO calculations	1	2201	Apr 8th 1:24 pm Huub
Plotting excited state densities	0	1804	Apr 3rd 2:23 pm Cchang
Python scripting custom relaxation cycle	3	2075	Mar 28th 1:16 am Exbuhe
Embedding Grid in EMBPOT for Frozen Embedding	1	1779	Mar 17th 10:07 am Niri
Ï?B97X-D ?	2	1854	Mar 10th 10:15 am CoolEsza
TDDFT Transition densities	0	1653	Mar 10th 10:10 am CoolEsza
Saving one and two electron integrals	1	1975	Mar 7th 1:02 pm Edoapra
output exchange energy and potential at each grid point	1	2039	Mar 6th 4:37 pm Huub
Analytical Frequency for larger systems at Becke97-D/cc-pVTZ : ga_reorder: duplicate failed 0	2	3085	Feb 27th 5:45 am Shilpinwchem
TEC with COSMO	0	1622	Feb 25th 12:35 pm Sankh
NWChem Python: Is it possible to distribute processes and run 'task_gradient()' in parallel?	0	1566	Feb 24th 3:44 pm KhunWasut
Energy component in DFT functionals	2	1651	Feb 19th 1:07 am Kmh603
Estimation of Nuclear Overhauser Effect Limit	0	1753	Feb 16th 3:35 pm Hhg
natural orbitals	5	3420	Feb 11th 7:13 am Mark
Torsion Angle	0	1592	Feb 11th 1:38 am Mark
Analytical Excited-State Gradients in Latest Build?	1	1616	Feb 10th 10:30 am Niri
Constrained DFT (CDFT) with plane wave?	1	2132	Feb 5th 11:35 am Huub
DPlot output	0	1650	Feb 3rd 3:54 pm Perkinsj
C to Fortran via RTDB	0	1836	Jan 28th 4:41 pm WillEverett
polarizability calculation in nwchem	1	1829	Jan 24th 6:20 pm Edoapra
Multiple constained DFT	0	1678	Jan 24th 1:46 am Rui

Forum >> NWChem's corner >> NWChem functionality

Jump to page 1Prev 25789101112Next 25Last