NWChem functionality

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Announcement's Replies Views Last Action
bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 2435 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 4522 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Embedding Grid in EMBPOT for Frozen Embedding
Started By : Logsdail
1 1568 Mar 17th 10:07 am
Niri
¤?B97X-D ?
Started By : CoolEsza
2 1625 Mar 10th 10:15 am
CoolEsza
TDDFT Transition densities
Started By : CoolEsza
0 1382 Mar 10th 10:10 am
CoolEsza
Saving one and two electron integrals
Started By : Kshrest
1 1730 Mar 7th 1:02 pm
Edoapra
output exchange energy and potential at each grid point
Started By : Shipenn
1 1785 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 2743 Feb 27th 5:45 am
Shilpinwchem
TEC with COSMO
Started By : Sankh
0 1403 Feb 25th 12:35 pm
Sankh
NWChem Python: Is it possible to distribute processes and run 'task_gradient()' in parallel?
Started By : KhunWasut
0 1326 Feb 24th 3:44 pm
KhunWasut
Energy component in DFT functionals
Started By : Kmh603
2 1399 Feb 19th 1:07 am
Kmh603
Estimation of Nuclear Overhauser Effect Limit
Started By : Hhg
0 1529 Feb 16th 3:35 pm
Hhg
natural orbitals
Started By : Adam.k
5 3022 Feb 11th 7:13 am
Mark
Torsion Angle
Started By : Mark
0 1347 Feb 11th 1:38 am
Mark
Analytical Excited-State Gradients in Latest Build?
Started By : Pvallett
1 1350 Feb 10th 10:30 am
Niri
Constrained DFT (CDFT) with plane wave?
Started By : Binjiang
1 1855 Feb 5th 11:35 am
Huub
DPlot output
Started By : Perkinsj
0 1413 Feb 3rd 3:54 pm
Perkinsj
C to Fortran via RTDB
Started By : WillEverett
0 1596 Jan 28th 4:41 pm
WillEverett
polarizability calculation in nwchem
Started By : Tchantaw
1 1564 Jan 24th 6:20 pm
Edoapra
Multiple constained DFT
Started By : Rui
0 1363 Jan 24th 1:46 am
Rui
Mixed Plane Wave and GTO basis sets
Started By : Kressworks foundation
1 1718 Jan 21st 6:35 pm
Edoapra
interface to external programs: casino
Started By : Fulvio.ciriaco
0 1793 Jan 17th 5:00 am
Fulvio.ciriaco
CR-EOMCCSD(T) correction question
Started By : Louisgb
1 1773 Jan 8th 10:34 am
Karol
EOM-CCSD converged to zero excitation energy
Started By : Louisgb
2 1505 Jan 6th 8:58 pm
Louisgb
Extracting from NWChem ouput using python
Started By : Viktor
0 1359 Dec 27th 10:29 pm
Viktor
Testing for stability solutions.
Started By : Viktor
0 1351 Dec 25th 3:00 am
Viktor
B2PLYP and cgmin
Started By : Vincent
3 2061 Dec 10th 4:44 am
Vincent

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