NWChem functionality

From NWChem

Topics related to current and future functionality of NWChem

Forum >> NWChem's corner >> NWChem functionality

Announcement's	Replies	Views	Last Action
Bug in Raman code Started By : Sean	0	1919	Feb 2nd 6:45 pm Sean
NWChem 6.6: bug in geometry optimization Started By : Edoapra	0	1992	Jan 28th 2:50 pm Edoapra
Sticky: NWChem 6.6 available for download Started By : Edoapra	0	5501	Oct 20th 4:12 pm Edoapra

Jump to page 1Prev 253456789Next 25Last

Thread Title	Replies	Views	Last Action
Is GIAO implemented in optical rotation with any gauge representation? Started By : Kyle	1	664	Sep 10th 5:21 pm Niri
nwmolden.F Started By : Vladimir	2	894	Sep 8th 3:17 pm Jhammond
Trajectory Conversion Started By : Saeed1	0	807	Aug 8th 6:23 am Saeed1
DFT Broken-symmetry for molecules with multiple unpaired electrons Started By : Dot matrix madness	4	2431	Jul 29th 1:29 pm Edoapra
Applicability to metal coordinated azole transition state energies Started By : Dek	0	762	Jul 26th 9:55 pm Dek
Rotation Entropy for non-Abelian point group sym and CC-methods. Started By : Vladimir	5	2000	Jul 15th 9:28 pm Vladimir
Does the TCE officially support QCISD(T)? Started By : Mernst	5	2269	Jul 14th 12:16 pm Drhaney
How to obtain the gshift tensor Started By : Cjinf0614	0	875	Jul 10th 12:30 am Cjinf0614
NEB Using Internal Coordinates? Started By : Rpmuller	3	2076	Jul 7th 6:48 am Williamt
Time scaling of NWChem Started By : Ph1130835	0	860	Jul 2nd 5:31 am Ph1130835
Bond Breaking in MD Started By : Saeed1	0	732	Jun 22nd 5:49 am Saeed1
User-defined External Potential Started By : Bob79	0	589	Jun 22nd 12:29 am Bob79
Hamiltonian Matrix Started By : Ph1130835	0	700	Jun 15th 5:11 am Ph1130835
Gaussian-N composite thermochemical methods Started By : Drhaney	4	2620	May 31st 3:33 pm Mernst
Adding a charge to a DFT calculation Started By : Alessandro.chiesa	2	1604	May 7th 5:03 am Dot matrix madness
Many, MANY imaginary modes Started By : MSiebert	2	1566	Apr 29th 8:11 am Pdpatel
xps simulation Started By : Mottarello	2	2723	Apr 23rd 5:01 am Amsilva
density fitting in TDDFT didn't work with symmetry Started By : Vladimir	3	1269	Apr 7th 11:35 pm Vladimir
Geometry optimization Started By : Alessandro.chiesa	0	761	Apr 2nd 6:42 am Alessandro.chiesa
Molecules with odd number of electrons Started By : Alessandro.chiesa	0	725	Apr 1st 11:57 pm Alessandro.chiesa
a Started By : Saeed1	0	1390	Mar 16th 8:36 am Saeed1
data distribution and work distribution Started By : Oleandro	0	1216	Mar 9th 9:13 am Oleandro
NBO functionality Started By : Mpol	0	1679	Feb 13th 3:14 am Mpol
mkccsd geometry optimization Started By : Sokovyty	2	1575	Feb 12th 7:03 pm Vladimir
NWPW calculation for Mg 2+ Started By : Btam125	0	1250	Feb 11th 8:06 am Btam125

Forum >> NWChem's corner >> NWChem functionality

Jump to page 1Prev 253456789Next 25Last

Who's here now Members 0 Guests 2 Bots/Crawler 2

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC

Search

Navigation

SEARCH

TOOLBOX

LANGUAGES

Forum Menu

NWChem functionality

From NWChem

Toolbox