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
Cmcm geometry failure after one energy calculation.	1	2623	Aug 21st 3:00 pm Bylaska
C240 benchmark	0	1696	Aug 17th 8:34 am Simone.piccinin
Charge Analysis after Car-Parrinello	0	1711	Aug 13th 1:18 pm Dbinion
Maximum number of constraints in CDFT	9	2729	Aug 4th 12:45 pm Jtravers
Ghost in geometry block with just ECP for DFT calculation	2	2512	Aug 4th 10:53 am Logsdail
TDDFT and periodic boundary methods	1	1834	Aug 3rd 9:02 am Bert
Calculation time	3	2190	Jul 19th 10:10 am Bert
How to print full DFT MO Analysis (all bf contributions to each MO)	1	3517	Jul 17th 1:34 pm Bert
MP2 charges	13	5237	Jul 16th 3:19 pm Bert
Adjusting the symmetry of the RTDB geometry	1	2231	Jul 16th 3:00 pm Bert
Periodic systems	5	5108	Jun 14th 1:25 pm Bert
PAW U basis set.	0	2012	Jun 1st 8:59 am Davis68
Freexing single coordinate geometry optimization	4	2800	May 21st 6:26 am Davis68
real-time TDDFT	2	2515	May 9th 6:43 pm Lihb734
TDDFT Core states	5	3649	Apr 10th 2:42 pm Niri
symmetry use in TDDFT	1	2273	Apr 5th 9:55 am Niri
Printing gradients for the scf hessian run	1	2309	Mar 12th 10:07 am Bert
set mixang option	1	2351	Mar 2nd 7:41 am Niri
hybrid functionals with band	3	2658	Feb 7th 12:36 pm Bylaska
FREEZE atomic	1	3079	Feb 5th 10:18 pm Niri
DFT Orbital Energies Output	1	3061	Jan 27th 12:44 pm Bert
convergence threshold affected by property calculation	5	4060	Jan 25th 12:49 pm Guest -
EOM-CCSD sample input file and Dipole moments of Excited states	1	4347	Jan 25th 7:46 am Guest -
fxc: calc_type-l3d logic wrong	3	3397	Jan 13th 6:03 pm Edoapra
geometry scanning problem	1	2843	Dec 22nd 3:59 pm Bert

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