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

Thread Title	Replies	Views	Last Action
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
PAW U basis set.	0	2015	Jun 1st 8:59 am Davis68
Freexing single coordinate geometry optimization	4	2803	May 21st 6:26 am Davis68
real-time TDDFT	2	2518	May 9th 6:43 pm Lihb734
TDDFT Core states	5	3652	Apr 10th 2:42 pm Niri
symmetry use in TDDFT	1	2276	Apr 5th 9:55 am Niri
Printing gradients for the scf hessian run	1	2312	Mar 12th 10:07 am Bert
set mixang option	1	2354	Mar 2nd 7:41 am Niri
hybrid functionals with band	3	2661	Feb 7th 12:36 pm Bylaska
FREEZE atomic	1	3082	Feb 5th 10:18 pm Niri
DFT Orbital Energies Output	1	3064	Jan 27th 12:44 pm Bert
convergence threshold affected by property calculation	5	4063	Jan 25th 12:49 pm Guest -

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