NWChem functionality

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Announcement's Replies Views Last Action
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 2241 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Estimation of Nuclear Overhauser Effect Limit
Started By : Hhg
0 1431 Feb 16th 3:35 pm
Hhg
natural orbitals
Started By : Adam.k
5 2828 Feb 11th 7:13 am
Mark
Torsion Angle
Started By : Mark
0 1253 Feb 11th 1:38 am
Mark
Analytical Excited-State Gradients in Latest Build?
Started By : Pvallett
1 1264 Feb 10th 10:30 am
Niri
Constrained DFT (CDFT) with plane wave?
Started By : Binjiang
1 1751 Feb 5th 11:35 am
Huub
DPlot output
Started By : Perkinsj
0 1326 Feb 3rd 3:54 pm
Perkinsj
C to Fortran via RTDB
Started By : WillEverett
0 1504 Jan 28th 4:41 pm
WillEverett
polarizability calculation in nwchem
Started By : Tchantaw
1 1458 Jan 24th 6:20 pm
Edoapra
Multiple constained DFT
Started By : Rui
0 1273 Jan 24th 1:46 am
Rui
Mixed Plane Wave and GTO basis sets
Started By : Kressworks foundation
1 1624 Jan 21st 6:35 pm
Edoapra
interface to external programs: casino
Started By : Fulvio.ciriaco
0 1688 Jan 17th 5:00 am
Fulvio.ciriaco
CR-EOMCCSD(T) correction question
Started By : Louisgb
1 1673 Jan 8th 10:34 am
Karol
EOM-CCSD converged to zero excitation energy
Started By : Louisgb
2 1419 Jan 6th 8:58 pm
Louisgb
Extracting from NWChem ouput using python
Started By : Viktor
0 1314 Dec 27th 10:29 pm
Viktor
Testing for stability solutions.
Started By : Viktor
0 1267 Dec 25th 3:00 am
Viktor
B2PLYP and cgmin
Started By : Vincent
3 1933 Dec 10th 4:44 am
Vincent
analytic 2nds not ready for Becke-97D XC functionals
Started By : Surinder
1 1286 Dec 4th 10:30 am
Edoapra
Updating Python examples:
Started By : Davis68
1 1680 Nov 13th 1:59 pm
Edoapra
Constrained DFT
Started By : Alessandro.chiesa
1 1990 Nov 12th 10:35 am
Edoapra
dispersion correction in plane wave
Started By : Jbaltrus
1 1456 Nov 1st 5:04 pm
Jbaltrus
Vibrational analysis for single atom
Started By : Ivo
2 2130 Nov 1st 3:19 am
Ivo
nwchem external electrostatic field clarifications
Started By : Freephys
0 1956 Oct 24th 11:48 am
Freephys
Basis projection
Started By : Alessandro.chiesa
6 2693 Oct 14th 10:27 am
Edoapra
IRC calculations
Started By : Jbaltrus
4 3915 Oct 3rd 3:07 pm
Jbaltrus
Simple constrained DFT question
Started By : Heischodir
0 1582 Sep 19th 5:37 pm
Heischodir

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