NWChem functionality

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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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"Forces" on BQs: Can they be stored in the RTDB
2 1781 May 2nd 1:05 am
Logsdail
Generating sigma profiles from COSMO calculations
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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
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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
polarizability calculation in nwchem
1 1831 Jan 24th 6:20 pm
Edoapra
Multiple constained DFT
0 1680 Jan 24th 1:46 am
Rui
Mixed Plane Wave and GTO basis sets
1 1975 Jan 21st 6:35 pm
Edoapra
interface to external programs: casino
0 2493 Jan 17th 5:00 am
Fulvio.ciriaco
CR-EOMCCSD(T) correction question
1 2060 Jan 8th 10:34 am
Karol
EOM-CCSD converged to zero excitation energy
2 1763 Jan 6th 8:58 pm
Louisgb

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