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 251112Next 25Last

Thread Title	Replies	Views	Last Action
Band structure zero energy.	0	2100	Nov 12th 1:41 pm Davis68
set orbital occupation number	1	2196	Oct 30th 2:49 pm Bert
spin-orbital potential	1	2347	Oct 29th 10:44 am Bert
Potential energy distribution (PED)	1	4174	Oct 26th 4:59 pm Bert
Hrp versus Vrp in NWChem	1	2467	Oct 26th 4:42 pm Bert
disp vdw 3 with BP86	3	4795	Oct 26th 4:37 pm Bert
Thermodinamic analysis for Actinides	1	2110	Oct 17th 6:30 pm Bert
TDDFT with meta functional	1	1964	Oct 11th 3:01 pm Edoapra
Core energy	3	2369	Sep 6th 9:03 pm Niri
CPMD Atomic Charge Information	0	2312	Sep 6th 1:23 pm Dbinion
Electron (and hole) transfer between two different Pi-conjugated molecules	2	2873	Sep 5th 3:26 pm Bert
attachment/detachment plots?	1	2213	Sep 2nd 7:55 pm Niri
TDDFT Excited State Mulliken Charge	1	1965	Sep 2nd 7:53 pm Niri
NWChem and Python	2	2443	Sep 1st 5:57 am Marcindulak
wB97X-D	1	3028	Aug 23rd 11:21 am Edoapra
Cmcm geometry failure after one energy calculation.	1	2626	Aug 21st 3:00 pm Bylaska
C240 benchmark	0	1699	Aug 17th 8:34 am Simone.piccinin
Charge Analysis after Car-Parrinello	0	1714	Aug 13th 1:18 pm Dbinion
Maximum number of constraints in CDFT	9	2732	Aug 4th 12:45 pm Jtravers
Ghost in geometry block with just ECP for DFT calculation	2	2515	Aug 4th 10:53 am Logsdail
TDDFT and periodic boundary methods	1	1837	Aug 3rd 9:02 am Bert
Calculation time	3	2193	Jul 19th 10:10 am Bert
How to print full DFT MO Analysis (all bf contributions to each MO)	1	3520	Jul 17th 1:34 pm Bert
MP2 charges	13	5240	Jul 16th 3:19 pm Bert
Adjusting the symmetry of the RTDB geometry	1	2234	Jul 16th 3:00 pm Bert
Periodic systems	5	5111	Jun 14th 1:25 pm Bert

Forum >> NWChem's corner >> NWChem functionality

Jump to page 1Prev 251112Next 25Last