General Topics

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Announcement's Replies Views Last Action
Bug in Raman code
Started By : Sean
0 1844 Feb 2nd 6:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
0 1912 Jan 28th 2:50 pm
Edoapra
Sticky: NWChem 6.6 available for download
Started By : Edoapra
0 5378 Oct 20th 4:12 pm
Edoapra

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Thread Title Replies Views Last Action
how to get band gap in eV
Started By : Subrata.jana
1 66 Sep 23rd 5:15 am
Juliyaluis
Reading charge density
Started By : Bikash
2 42 Sep 12th 9:05 am
Bikash
input file for iodine compounds
Started By : Manu nwchem
0 43 Sep 1st 8:18 am
Manu nwchem
Error message in "dft 3cincor", revisited
Started By : Gerardo
4 48 Aug 14th 4:01 pm
Gerardo
When will new version of NWCHEM be released?
Started By : Xiongyan21
0 80 Jul 14th 7:13 pm
Xiongyan21
Regarding Calculation of Lennard-Jones potentials and Bond/Angle/Dihedral force constant in NWCHEM
Started By : Dasdevashishdas
0 91 Jun 26th 2:58 pm
Dasdevashishdas
fraction occupation number for C
Started By : Subrata.jana
0 90 Jun 24th 11:58 pm
Subrata.jana
NWchem as Linux package (ubuntu 16.04) crashing.
Started By : Miro ilias
0 98 Jun 22nd 1:32 pm
Miro ilias
fractional electron charge
Started By : Subrata.jana
1 97 Jun 22nd 6:40 am
Subrata.jana
Calculation of reaction barrier height.
Started By : Bikash Patra
1 167 Jun 16th 11:29 am
Bikash Patra
Problem in running AlCl3 molecule with symmetry tag.
Started By : Bikash Patra
4 112 Jun 15th 10:13 am
Bikash Patra
plotting exchange potential
Started By : Subrata.jana
0 88 Jun 11th 7:12 am
Subrata.jana
number of correlated electrons
Started By : Caoz
3 141 Jun 8th 3:11 am
Caoz
Is it possible in NWChem to determine the individual BDE for any Bond in an organic molecule?
Started By : Brajib
0 132 Jun 2nd 10:57 pm
Brajib
Hello, I am a new member, not yet downloaded/installed NWChem
Started By : Brajib
0 103 Jun 2nd 9:39 am
Brajib
import wavefunction
Started By : Mouse
0 145 May 21st 9:01 pm
Mouse
use nwchem as a library (plans)
Started By : Stanos4
1 363 May 19th 1:48 pm
Bylaska
Use RT-TDDFT to Explore Phosphorescence
Started By : Rossi
0 146 May 11th 3:00 pm
Rossi
Transition moments from DPLOT cube file transition density
Started By : TomasN
0 168 May 5th 4:33 pm
TomasN
Is it possible to combine FON and the Raman calculations?
Started By : AisanahtuE
1 176 Apr 30th 9:34 pm
AisanahtuE
About"ga_orthog: hard zero"
Started By : Jianyong Yuan
2 287 Apr 14th 7:23 pm
Jianyong Yuan
Calculation of exchange potential for meta-gga functional.
Started By : Bikash Patra
0 155 Apr 14th 12:26 pm
Bikash Patra
NWchem only recognizes P1 space group
Started By : Kianooshk
0 124 Apr 14th 11:28 am
Kianooshk
Problem in running CS2 molecule.
Started By : Bikash Patra
2 168 Mar 28th 8:31 am
Bikash Patra
Question about Fukui Reactivity Parameters from Chemcraft's developers
Started By : Rintontin
1 255 Mar 26th 9:14 am
Rintontin

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