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
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 -
EOM-CCSD sample input file and Dipole moments of Excited states	1	4350	Jan 25th 7:46 am Guest -
fxc: calc_type-l3d logic wrong	3	3400	Jan 13th 6:03 pm Edoapra
geometry scanning problem	1	2846	Dec 22nd 3:59 pm Bert
Visualizing Unoccupied Orbitals	1	3052	Dec 22nd 3:54 pm Bert
Some beginners questions	2	2618	Dec 7th 1:58 am Bob79
BSSE error	8	5480	Nov 21st 9:43 am Marcindulak
Conformational search	1	2825	Oct 14th 10:01 am Bert
Lowdin population analysis	13	8376	Oct 7th 3:32 pm Cchang
Superdelocalizability functionality	1	2499	Sep 7th 1:52 pm Bert
Foster-Boys Orbital Localization	3	4677	Sep 6th 9:46 am Bert
Plotting an orbital with band_dplot	2	2804	Sep 6th 7:12 am Guest -
Reuqesting the dplot task from inside Python	1	29069	Aug 19th 4:34 pm Bert

Forum >> NWChem's corner >> NWChem functionality