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 35 Dec 14th 1:51 pm
Edoapra
Bug in Raman code
Started By : Sean
0 2066 Feb 2nd 5:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
5 2189 Jan 28th 1:50 pm
Edoapra

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Thread Title Replies Views Last Action
polarizability calculation in nwchem
Started By : Tchantaw
1 1182 Jan 24th 5:20 pm
Edoapra
Multiple constained DFT
Started By : Rui
0 1045 Jan 24th 12:46 am
Rui
Mixed Plane Wave and GTO basis sets
Started By : Kressworks foundation
1 1333 Jan 21st 5:35 pm
Edoapra
interface to external programs: casino
Started By : Fulvio.ciriaco
0 1351 Jan 17th 4:00 am
Fulvio.ciriaco
CR-EOMCCSD(T) correction question
Started By : Louisgb
1 1417 Jan 8th 9:34 am
Karol
EOM-CCSD converged to zero excitation energy
Started By : Louisgb
2 1208 Jan 6th 7:58 pm
Louisgb
Extracting from NWChem ouput using python
Started By : Viktor
0 1133 Dec 27th 9:29 pm
Viktor
Testing for stability solutions.
Started By : Viktor
0 1037 Dec 25th 2:00 am
Viktor
B2PLYP and cgmin
Started By : Vincent
3 1565 Dec 10th 3:44 am
Vincent
analytic 2nds not ready for Becke-97D XC functionals
Started By : Surinder
1 1005 Dec 4th 9:30 am
Edoapra
Updating Python examples:
Started By : Davis68
1 1352 Nov 13th 12:59 pm
Edoapra
Constrained DFT
Started By : Alessandro.chiesa
1 1606 Nov 12th 9:35 am
Edoapra
dispersion correction in plane wave
Started By : Jbaltrus
1 1123 Nov 1st 4:04 pm
Jbaltrus
Vibrational analysis for single atom
Started By : Ivo
2 1754 Nov 1st 2:19 am
Ivo
nwchem external electrostatic field clarifications
Started By : Freephys
0 1569 Oct 24th 10:48 am
Freephys
Basis projection
Started By : Alessandro.chiesa
6 2039 Oct 14th 9:27 am
Edoapra
IRC calculations
Started By : Jbaltrus
4 3214 Oct 3rd 2:07 pm
Jbaltrus
Simple constrained DFT question
Started By : Heischodir
0 1245 Sep 19th 4:37 pm
Heischodir
PSPW partial atoms
Started By : Dave
0 901 Sep 18th 4:59 pm
Dave
unimolecular and bimolecular rate constant calculations
Started By : Manu nwchem
1 1160 Sep 16th 9:38 am
Edoapra
Difference in requesting LC-PBE0 and LC-wPBEh functionals?
Started By : Heimel
1 2214 Sep 11th 2:40 pm
Niri
Time-limit
Started By : Shahabnaghavi
1 1239 Sep 9th 11:10 am
Edoapra
cdft & ET on nwchem 6.3
Started By : Sm00469
0 1161 Aug 19th 11:54 am
Sm00469
Implementation of PBE0 functional in NWCHEM
Started By : Guillaume
5 2581 Aug 19th 11:53 am
Zork
Verify the expression: C.transpose * S * C = I
Started By : Alexx
6 2130 Aug 12th 12:40 pm
Alexx

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