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
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
Spin density for arbitrary CI	1	3067	May 3rd 10:18 am Bert
How to import Hessian from another program?	2	3170	Apr 4th 11:37 am Guest -
accessing MOs from python	1	2978	Apr 1st 12:28 pm Bert
suggestion for future release: setting up permanent_dir via environmental variable	2	3385	Apr 1st 12:26 pm Bert
EA-EOMCC methods	1	2596	Mar 2nd 12:14 pm Guest -
TDDFT Transition densities	0	3160	Jan 25th 2:25 am Guest -
DFT-D in Nwchem	3	3731	Jan 24th 7:59 am Strutynski.karol
Spin-orbit coupling martrix elements calculation with NWchem	1	4304	Dec 12th 8:51 pm Niri
basis sets for relativistic NESC	1	3595	Oct 28th 5:03 pm Bert
Fix for S4 symmetry with NWChem 6.0	0	3351	Oct 26th 12:19 pm Niri
DNTMC	1	2486	Oct 18th 10:34 am Guest -
Welcome..	0	2642	Sep 3rd 9:49 am WikiSysop

Forum >> NWChem's corner >> NWChem functionality

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