General Topics

Announcement's	Replies	Views	Last Action
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
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
Exchange potential at each grid point.	0	962	Jan 28th 9:24 pm Bikash Patra

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