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
Visualizing Unoccupied Orbitals	1	3049	Dec 22nd 3:54 pm Bert
Some beginners questions	2	2615	Dec 7th 1:58 am Bob79
BSSE error	8	5477	Nov 21st 9:43 am Marcindulak
Conformational search	1	2822	Oct 14th 10:01 am Bert
Lowdin population analysis	13	8373	Oct 7th 3:32 pm Cchang
Superdelocalizability functionality	1	2496	Sep 7th 1:52 pm Bert
Foster-Boys Orbital Localization	3	4674	Sep 6th 9:46 am Bert
Plotting an orbital with band_dplot	2	2801	Sep 6th 7:12 am Guest -
Reuqesting the dplot task from inside Python	1	29066	Aug 19th 4:34 pm Bert
Partial charge derivation for periodic crystal structure	1	3367	Aug 19th 3:27 pm Bert
Orbital locking?	3	2765	Aug 9th 9:43 am Niri
ONIOM	1	2783	Jul 18th 2:30 pm Bert
Dissipative Particle Dynamics	1	2957	Jul 15th 2:43 pm Niri
Spin unpolarized atom calculations	2	3129	Jul 6th 5:27 pm Bert
Are non-selfconsistend DFT optimizations possible?	3	2408	Jun 18th 11:53 pm Niri
Relaxed spinorbital density matrix / natural orbitals from TCE engine	2	2230	Jun 13th 9:12 pm Guest -
Calculate the energy difference of MM and QMMM	1	2444	Jun 13th 7:40 am Marat
Combining COSMO and NMR shielding	2	3508	Jun 8th 5:36 pm Niri
Freq calculation with freeze atoms	1	2777	May 17th 11:54 am Bert
Spin density for arbitrary CI	1	3064	May 3rd 10:18 am Bert
How to import Hessian from another program?	2	3167	Apr 4th 11:37 am Guest -
accessing MOs from python	1	2975	Apr 1st 12:28 pm Bert
suggestion for future release: setting up permanent_dir via environmental variable	2	3382	Apr 1st 12:26 pm Bert
EA-EOMCC methods	1	2593	Mar 2nd 12:14 pm Guest -
TDDFT Transition densities	0	3157	Jan 25th 2:25 am Guest -

Forum >> NWChem's corner >> NWChem functionality

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