NWChem functionality


Announcement's Replies Views Last Action
bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
 0 9997 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
 0 12336 Dec 14th 2:51 pm
Edoapra

Jump to page 1Prev 25789101112Next 25Last
Thread Title Replies Views Last Action
Intrinsic Reaction Coordinate/Minimum Energy Pathway (MEPGS) Calculation
 4 4360 May 24th 3:47 am
Vladimir
MP2 Gradient ERI Storage
 2 1695 May 20th 3:08 pm
Edoapra
Mass-weighted nuclear hessian units
 1 2393 May 9th 9:35 am
Zork
"Forces" on BQs: Can they be stored in the RTDB
 2 1687 May 2nd 1:05 am
Logsdail
Generating sigma profiles from COSMO calculations
 1 2124 Apr 8th 1:24 pm
Huub
Plotting excited state densities
 0 1727 Apr 3rd 2:23 pm
Cchang
Python scripting custom relaxation cycle
 3 1994 Mar 28th 1:16 am
Exbuhe
Embedding Grid in EMBPOT for Frozen Embedding
 1 1712 Mar 17th 10:07 am
Niri
Ï?B97X-D ?
 2 1776 Mar 10th 10:15 am
CoolEsza
TDDFT Transition densities
 0 1573 Mar 10th 10:10 am
CoolEsza
Saving one and two electron integrals
 1 1922 Mar 7th 1:02 pm
Edoapra
output exchange energy and potential at each grid point
 1 1961 Mar 6th 4:37 pm
Huub
Analytical Frequency for larger systems at Becke97-D/cc-pVTZ : ga_reorder: duplicate failed 0
 2 2998 Feb 27th 5:45 am
Shilpinwchem
TEC with COSMO
 0 1562 Feb 25th 12:35 pm
Sankh
NWChem Python: Is it possible to distribute processes and run 'task_gradient()' in parallel?
 0 1511 Feb 24th 3:44 pm
KhunWasut
Energy component in DFT functionals
 2 1575 Feb 19th 1:07 am
Kmh603
Estimation of Nuclear Overhauser Effect Limit
 0 1706 Feb 16th 3:35 pm
Hhg
natural orbitals
 5 3333 Feb 11th 7:13 am
Mark
Torsion Angle
 0 1529 Feb 11th 1:38 am
Mark
Analytical Excited-State Gradients in Latest Build?
 1 1533 Feb 10th 10:30 am
Niri
Constrained DFT (CDFT) with plane wave?
 1 2062 Feb 5th 11:35 am
Huub
DPlot output
 0 1585 Feb 3rd 3:54 pm
Perkinsj
C to Fortran via RTDB
 0 1769 Jan 28th 4:41 pm
WillEverett
polarizability calculation in nwchem
 1 1763 Jan 24th 6:20 pm
Edoapra
Multiple constained DFT
 0 1581 Jan 24th 1:46 am
Rui

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