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
Bug in Raman code
Started By : Sean
0 1904 Feb 2nd 6:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
0 1970 Jan 28th 2:50 pm
Edoapra
Sticky: NWChem 6.6 available for download
Started By : Edoapra
0 5473 Oct 20th 4:12 pm
Edoapra

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Thread Title Replies Views Last Action
TDDFT plots
Started By : Himadride
5 2690 Jun 26th 4:03 pm
Himadride
Large numbers of bqs problem
Started By : MHermes
2 1298 Jun 26th 3:55 pm
MHermes
initial orbital guess for MCSCF in NEB calculation
Started By : Vladimir
0 1253 Jun 21st 7:12 pm
Vladimir
pressure in thermo calculations
Started By : Jbaltrus
0 1258 Jun 20th 10:14 pm
Jbaltrus
Plot atomic orbitals
Started By : Alessandro.chiesa
2 1382 Jun 7th 1:31 am
Alessandro.chiesa
Spherical vs cartesian basis sets
Started By : Guest -
2 3955 Jun 7th 12:08 am
Jhammond
A question about MP2 energy gradient
Started By : Neil
2 1948 Jun 7th 12:03 am
Jhammond
OLYP method
Started By : Tkoeddermann
1 1274 Jun 3rd 6:08 pm
Edoapra
Is there an RTDB call to get the coordinates from the input file?
Started By : WillEverett
0 1094 Jun 2nd 2:59 pm
WillEverett
BAND GAP
Started By : Alfcanova
0 1287 Jun 2nd 1:38 pm
Alfcanova
DFT-D3 (vdW 3) Question
Started By : Ham Squad
3 2629 May 30th 12:39 pm
Bert
Electron-Transfer (ET) method added to PSPW
Started By : Quantiz
0 1149 May 29th 2:03 pm
Quantiz
Plane wave DFT- crystal optimizations
Started By : Amorendt
1 1949 May 29th 11:48 am
Bert
Geometry Optimization with COSMO
Started By : Shireham
8 3513 May 24th 11:54 am
Bert
tr_tddft and plotting
Started By : Heully
2 1132 May 23rd 2:58 am
Heully
hyperfine parameters in nwpw
Started By : Dave
1 1284 May 20th 4:20 pm
Niri
Off-diagonal Dipole Moment Elements betwen Excited States
Started By : DouDou
2 1450 May 9th 10:03 am
DouDou
Point-Charge--Freq
Started By : Shahabnaghavi
1 1355 May 7th 12:21 pm
Bert
Orbitals of a molecule enclosed by charged points
Started By : Futofuji
4 1595 Apr 30th 9:17 am
Bert
CASPT2 methode for nwchem
Started By : Tkoeddermann
1 1879 Apr 30th 9:10 am
Bert
COSMO surface and volume
Started By : EugeneP
0 1728 Apr 4th 5:31 am
EugeneP
extract localized orbitals
Started By : Lmentel
5 2269 Mar 21st 12:54 am
Boulange
DNTMC
Started By : Mef362
2 1438 Mar 8th 10:47 am
Mef362
Molekel and Nwchem Ouput
Started By : Reoverstreet
1 2120 Mar 8th 10:18 am
Bert
DFT-D in nwchem
Started By : Strutynski.karol
3 1848 Mar 6th 6:52 am
Strutynski.karol

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