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 4093 Jun 7th 3:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 6148 Dec 14th 1:51 pm
Edoapra

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Thread Title Replies Views Last Action
¤?B97X-D ?
Started By : CoolEsza
2 1652 Mar 10th 9:15 am
CoolEsza
TDDFT Transition densities
Started By : CoolEsza
0 1423 Mar 10th 9:10 am
CoolEsza
Saving one and two electron integrals
Started By : Kshrest
1 1784 Mar 7th 12:02 pm
Edoapra
output exchange energy and potential at each grid point
Started By : Shipenn
1 1829 Mar 6th 3:37 pm
Huub
Analytical Frequency for larger systems at Becke97-D/cc-pVTZ : ga_reorder: duplicate failed 0
Started By : Shilpinwchem
2 2804 Feb 27th 4:45 am
Shilpinwchem
TEC with COSMO
Started By : Sankh
0 1442 Feb 25th 11:35 am
Sankh
NWChem Python: Is it possible to distribute processes and run 'task_gradient()' in parallel?
Started By : KhunWasut
0 1371 Feb 24th 2:44 pm
KhunWasut
Energy component in DFT functionals
Started By : Kmh603
2 1442 Feb 19th 12:07 am
Kmh603
Estimation of Nuclear Overhauser Effect Limit
Started By : Hhg
0 1567 Feb 16th 2:35 pm
Hhg
natural orbitals
Started By : Adam.k
5 3110 Feb 11th 6:13 am
Mark
Torsion Angle
Started By : Mark
0 1393 Feb 11th 12:38 am
Mark
Analytical Excited-State Gradients in Latest Build?
Started By : Pvallett
1 1395 Feb 10th 9:30 am
Niri
Constrained DFT (CDFT) with plane wave?
Started By : Binjiang
1 1904 Feb 5th 10:35 am
Huub
DPlot output
Started By : Perkinsj
0 1454 Feb 3rd 2:54 pm
Perkinsj
C to Fortran via RTDB
Started By : WillEverett
0 1635 Jan 28th 3:41 pm
WillEverett
polarizability calculation in nwchem
Started By : Tchantaw
1 1612 Jan 24th 5:20 pm
Edoapra
Multiple constained DFT
Started By : Rui
0 1403 Jan 24th 12:46 am
Rui
Mixed Plane Wave and GTO basis sets
Started By : Kressworks foundation
1 1769 Jan 21st 5:35 pm
Edoapra
interface to external programs: casino
Started By : Fulvio.ciriaco
0 2213 Jan 17th 4:00 am
Fulvio.ciriaco
CR-EOMCCSD(T) correction question
Started By : Louisgb
1 1815 Jan 8th 9:34 am
Karol
EOM-CCSD converged to zero excitation energy
Started By : Louisgb
2 1543 Jan 6th 7:58 pm
Louisgb
Extracting from NWChem ouput using python
Started By : Viktor
0 1369 Dec 27th 9:29 pm
Viktor
Testing for stability solutions.
Started By : Viktor
0 1387 Dec 25th 2:00 am
Viktor
B2PLYP and cgmin
Started By : Vincent
3 2112 Dec 10th 3:44 am
Vincent
analytic 2nds not ready for Becke-97D XC functionals
Started By : Surinder
1 1424 Dec 4th 9:30 am
Edoapra

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