NWChem functionality

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Topics related to current and future functionality of NWChem
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Announcement's Replies Views Last Action
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 1081 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Saving one and two electron integrals
Started By : Kshrest
1 1396 Mar 7th 1:02 pm
Edoapra
output exchange energy and potential at each grid point
Started By : Shipenn
1 1549 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 2365 Feb 27th 5:45 am
Shilpinwchem
TEC with COSMO
Started By : Sankh
0 1175 Feb 25th 12:35 pm
Sankh
NWChem Python: Is it possible to distribute processes and run 'task_gradient()' in parallel?
Started By : KhunWasut
0 1138 Feb 24th 3:44 pm
KhunWasut
Energy component in DFT functionals
Started By : Kmh603
2 1163 Feb 19th 1:07 am
Kmh603
Estimation of Nuclear Overhauser Effect Limit
Started By : Hhg
0 1291 Feb 16th 3:35 pm
Hhg
natural orbitals
Started By : Adam.k
5 2591 Feb 11th 7:13 am
Mark
Torsion Angle
Started By : Mark
0 1145 Feb 11th 1:38 am
Mark
Analytical Excited-State Gradients in Latest Build?
Started By : Pvallett
1 1147 Feb 10th 10:30 am
Niri
Constrained DFT (CDFT) with plane wave?
Started By : Binjiang
1 1609 Feb 5th 11:35 am
Huub
DPlot output
Started By : Perkinsj
0 1196 Feb 3rd 3:54 pm
Perkinsj
C to Fortran via RTDB
Started By : WillEverett
0 1356 Jan 28th 4:41 pm
WillEverett
polarizability calculation in nwchem
Started By : Tchantaw
1 1339 Jan 24th 6:20 pm
Edoapra
Multiple constained DFT
Started By : Rui
0 1162 Jan 24th 1:46 am
Rui
Mixed Plane Wave and GTO basis sets
Started By : Kressworks foundation
1 1470 Jan 21st 6:35 pm
Edoapra
interface to external programs: casino
Started By : Fulvio.ciriaco
0 1572 Jan 17th 5:00 am
Fulvio.ciriaco
CR-EOMCCSD(T) correction question
Started By : Louisgb
1 1551 Jan 8th 10:34 am
Karol
EOM-CCSD converged to zero excitation energy
Started By : Louisgb
2 1319 Jan 6th 8:58 pm
Louisgb
Extracting from NWChem ouput using python
Started By : Viktor
0 1243 Dec 27th 10:29 pm
Viktor
Testing for stability solutions.
Started By : Viktor
0 1159 Dec 25th 3:00 am
Viktor
B2PLYP and cgmin
Started By : Vincent
3 1775 Dec 10th 4:44 am
Vincent
analytic 2nds not ready for Becke-97D XC functionals
Started By : Surinder
1 1167 Dec 4th 10:30 am
Edoapra
Updating Python examples:
Started By : Davis68
1 1536 Nov 13th 1:59 pm
Edoapra
Constrained DFT
Started By : Alessandro.chiesa
1 1772 Nov 12th 10:35 am
Edoapra

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