NWChem functionality

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

Jump to page 1Prev 256789101112Next 25Last

Thread Title	Replies	Views	Last Action
DFT Broken-symmetry for molecules with multiple unpaired electrons	4	3799	Jul 29th 1:29 pm Edoapra
Applicability to metal coordinated azole transition state energies	0	1408	Jul 26th 9:55 pm Dek
Rotation Entropy for non-Abelian point group sym and CC-methods.	5	2906	Jul 15th 9:28 pm Vladimir
Does the TCE officially support QCISD(T)?	5	3198	Jul 14th 12:16 pm Drhaney
How to obtain the gshift tensor	0	1559	Jul 10th 12:30 am Cjinf0614
NEB Using Internal Coordinates?	3	2781	Jul 7th 6:48 am Williamt
Time scaling of NWChem	0	1588	Jul 2nd 5:31 am Ph1130835
Bond Breaking in MD	0	2272	Jun 22nd 5:49 am Saeed1
User-defined External Potential	0	1374	Jun 22nd 12:29 am Bob79
Hamiltonian Matrix	0	1388	Jun 15th 5:11 am Ph1130835
Gaussian-N composite thermochemical methods	4	4280	May 31st 3:33 pm Mernst
Adding a charge to a DFT calculation	2	2481	May 7th 5:03 am Dot matrix madness
Many, MANY imaginary modes	2	2713	Apr 29th 8:11 am Pdpatel
xps simulation	2	4208	Apr 23rd 5:01 am Amsilva
density fitting in TDDFT didn't work with symmetry	3	2088	Apr 7th 11:35 pm Vladimir
Geometry optimization	0	1530	Apr 2nd 6:42 am Alessandro.chiesa
Molecules with odd number of electrons	0	1608	Apr 1st 11:57 pm Alessandro.chiesa
a	0	2064	Mar 16th 8:36 am Saeed1
data distribution and work distribution	0	1795	Mar 9th 9:13 am Oleandro
NBO functionality	0	2189	Feb 13th 3:14 am Mpol
mkccsd geometry optimization	2	2351	Feb 12th 7:03 pm Vladimir
NWPW calculation for Mg 2+	0	1848	Feb 11th 8:06 am Btam125
Parameters extraction from NWChem output	0	1766	Feb 3rd 10:58 am KhunWasut
How to get One- and Two-particle density matrices out of non-MCSCF calculations?	2	2456	Jan 24th 8:49 am Jhammond
One electron overlap integrals	3	2431	Jan 22nd 3:14 pm ATenderholt

Forum >> NWChem's corner >> NWChem functionality

Jump to page 1Prev 256789101112Next 25Last