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

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Thread Title	Replies	Views	Last Action
Freezing Core orbitals in DFT calculation?	6	4447	Nov 5th 5:06 pm Edoapra
undocumented: DFT virtual spectrum vspec	3	2605	Oct 25th 11:58 am Mlundie
TD-DFT - units of transition moment	0	1221	Oct 24th 1:37 am Mlundie
Charged interstitial atom	6	2318	Sep 16th 12:51 am AlexanderLV
Is GIAO implemented in optical rotation with any gauge representation?	1	1231	Sep 10th 5:21 pm Niri
nwmolden.F	2	2088	Sep 8th 3:17 pm Jhammond
Trajectory Conversion	0	1503	Aug 8th 6:23 am Saeed1
DFT Broken-symmetry for molecules with multiple unpaired electrons	4	3798	Jul 29th 1:29 pm Edoapra
Applicability to metal coordinated azole transition state energies	0	1407	Jul 26th 9:55 pm Dek
Rotation Entropy for non-Abelian point group sym and CC-methods.	5	2905	Jul 15th 9:28 pm Vladimir
Does the TCE officially support QCISD(T)?	5	3197	Jul 14th 12:16 pm Drhaney
How to obtain the gshift tensor	0	1558	Jul 10th 12:30 am Cjinf0614
NEB Using Internal Coordinates?	3	2780	Jul 7th 6:48 am Williamt
Time scaling of NWChem	0	1587	Jul 2nd 5:31 am Ph1130835
Bond Breaking in MD	0	2271	Jun 22nd 5:49 am Saeed1
User-defined External Potential	0	1373	Jun 22nd 12:29 am Bob79
Hamiltonian Matrix	0	1387	Jun 15th 5:11 am Ph1130835
Gaussian-N composite thermochemical methods	4	4279	May 31st 3:33 pm Mernst
Adding a charge to a DFT calculation	2	2480	May 7th 5:03 am Dot matrix madness
Many, MANY imaginary modes	2	2712	Apr 29th 8:11 am Pdpatel
xps simulation	2	4207	Apr 23rd 5:01 am Amsilva
density fitting in TDDFT didn't work with symmetry	3	2087	Apr 7th 11:35 pm Vladimir
Geometry optimization	0	1529	Apr 2nd 6:42 am Alessandro.chiesa
Molecules with odd number of electrons	0	1607	Apr 1st 11:57 pm Alessandro.chiesa
a	0	2063	Mar 16th 8:36 am Saeed1

Forum >> NWChem's corner >> NWChem functionality

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