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
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
Partial charge derivation for periodic crystal structure	1	3370	Aug 19th 3:27 pm Bert
Orbital locking?	3	2768	Aug 9th 9:43 am Niri
ONIOM	1	2786	Jul 18th 2:30 pm Bert
Dissipative Particle Dynamics	1	2960	Jul 15th 2:43 pm Niri
Spin unpolarized atom calculations	2	3132	Jul 6th 5:27 pm Bert
Are non-selfconsistend DFT optimizations possible?	3	2411	Jun 18th 11:53 pm Niri
Relaxed spinorbital density matrix / natural orbitals from TCE engine	2	2233	Jun 13th 9:12 pm Guest -
Calculate the energy difference of MM and QMMM	1	2447	Jun 13th 7:40 am Marat
Combining COSMO and NMR shielding	2	3511	Jun 8th 5:36 pm Niri
Freq calculation with freeze atoms	1	2780	May 17th 11:54 am Bert

Forum >> NWChem's corner >> NWChem functionality

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