General Topics

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
0 1715 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
0 13620 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
fraction occupation number for C
0 823 Jun 24th 11:58 pm
Subrata.jana
NWchem as Linux package (ubuntu 16.04) crashing.
0 1204 Jun 22nd 1:32 pm
Miro ilias
fractional electron charge
1 1325 Jun 22nd 6:40 am
Subrata.jana
Calculation of reaction barrier height.
1 1008 Jun 16th 11:29 am
Bikash Patra
Problem in running AlCl3 molecule with symmetry tag.
4 1002 Jun 15th 10:13 am
Bikash Patra
plotting exchange potential
0 893 Jun 11th 7:12 am
Subrata.jana
number of correlated electrons
3 994 Jun 8th 3:11 am
Caoz
Is it possible in NWChem to determine the individual BDE for any Bond in an organic molecule?
0 822 Jun 2nd 10:57 pm
Brajib
Hello, I am a new member, not yet downloaded/installed NWChem
0 818 Jun 2nd 9:39 am
Brajib
import wavefunction
0 1034 May 21st 9:01 pm
Mouse
use nwchem as a library (plans)
1 1722 May 19th 1:48 pm
Bylaska
Transition moments from DPLOT cube file transition density
0 1023 May 5th 4:33 pm
TomasN
Is it possible to combine FON and the Raman calculations?
1 1524 Apr 30th 9:34 pm
AisanahtuE
About"ga_orthog: hard zero"
2 1434 Apr 14th 7:23 pm
Jianyong Yuan
Calculation of exchange potential for meta-gga functional.
0 998 Apr 14th 12:26 pm
Bikash Patra
NWchem only recognizes P1 space group
0 723 Apr 14th 11:28 am
Kianooshk
Problem in running CS2 molecule.
2 995 Mar 28th 8:31 am
Bikash Patra
Question about Fukui Reactivity Parameters from Chemcraft's developers
1 1272 Mar 26th 9:14 am
Rintontin
Progress/Plan for optimizing NWChem to Xeon Phi Knights Landing?
9 2479 Mar 20th 9:34 pm
Jhammond
nwchem compiling
0 784 Mar 9th 5:33 am
Kanguru
Transition dipole moment between excited states
0 1208 Mar 3rd 5:07 am
Bxfine
Problem when computing giao shieldings
4 984 Feb 22nd 7:41 am
Armando
RT_TDDFT test case
0 1010 Feb 20th 8:45 am
Bikash
imaginary frequencies before the translations and rotations are projected out
1 1185 Feb 14th 7:02 am
Sean
Geometry/gradient orientation
1 1312 Feb 4th 5:20 pm
Rangsiman
Wondering about Unit conversion in RT-TDDFT
2 1133 Feb 4th 10:29 am
Rangsiman

Forum >> NWChem's corner >> General Topics
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