NWChem functionality

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Forum >> NWChem's corner >> NWChem functionality

Announcement's	Replies	Views	Last Action
Bug in Raman code Started By : Sean	0	1919	Feb 2nd 6:45 pm Sean
NWChem 6.6: bug in geometry optimization Started By : Edoapra	0	1992	Jan 28th 2:50 pm Edoapra
Sticky: NWChem 6.6 available for download Started By : Edoapra	0	5502	Oct 20th 4:12 pm Edoapra

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Thread Title	Replies	Views	Last Action
Mass-weighted nuclear hessian units Started By : Fern954	1	1591	May 9th 9:35 am Zork
"Forces" on BQs: Can they be stored in the RTDB Started By : Logsdail	2	1120	May 2nd 1:05 am Logsdail
Generating sigma profiles from COSMO calculations Started By : Vandhana16	1	1367	Apr 8th 1:24 pm Huub
Plotting excited state densities Started By : Cchang	0	1115	Apr 3rd 2:23 pm Cchang
Python scripting custom relaxation cycle Started By : Exbuhe	3	1520	Mar 28th 1:16 am Exbuhe
Embedding Grid in EMBPOT for Frozen Embedding Started By : Logsdail	1	1116	Mar 17th 10:07 am Niri
?B97X-D ? Started By : CoolEsza	2	1252	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	1179	Mar 7th 1:02 pm Edoapra
output exchange energy and potential at each grid point Started By : Shipenn	1	1297	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	2073	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	1027	Feb 19th 1:07 am Kmh603
Estimation of Nuclear Overhauser Effect Limit Started By : Hhg	0	1071	Feb 16th 3:35 pm Hhg
natural orbitals Started By : Adam.k	5	2211	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	1028	Feb 10th 10:30 am Niri
Constrained DFT (CDFT) with plane wave? Started By : Binjiang	1	1289	Feb 5th 11:35 am Huub
DPlot output Started By : Perkinsj	0	1028	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	1148	Jan 24th 6:20 pm Edoapra
Multiple constained DFT Started By : Rui	0	1019	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

Forum >> NWChem's corner >> NWChem functionality

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