NWChem functionality

Announcement's	Replies	Views	Last Action
bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed	0	9997	Jun 7th 4:53 pm Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload	0	12336	Dec 14th 2:51 pm Edoapra

Jump to page 1Prev 2512Next 25Last

Thread Title	Replies	Views	Last Action
Some beginners questions	2	2562	Dec 7th 1:58 am Bob79
BSSE error	8	5386	Nov 21st 9:43 am Marcindulak
Conformational search	1	2757	Oct 14th 10:01 am Bert
Lowdin population analysis	13	8191	Oct 7th 3:32 pm Cchang
Superdelocalizability functionality	1	2433	Sep 7th 1:52 pm Bert
Foster-Boys Orbital Localization	3	4562	Sep 6th 9:46 am Bert
Plotting an orbital with band_dplot	2	2740	Sep 6th 7:12 am Guest -
Reuqesting the dplot task from inside Python	1	28713	Aug 19th 4:34 pm Bert
Partial charge derivation for periodic crystal structure	1	3313	Aug 19th 3:27 pm Bert
Orbital locking?	3	2695	Aug 9th 9:43 am Niri
ONIOM	1	2721	Jul 18th 2:30 pm Bert
Dissipative Particle Dynamics	1	2893	Jul 15th 2:43 pm Niri
Spin unpolarized atom calculations	2	3065	Jul 6th 5:27 pm Bert
Are non-selfconsistend DFT optimizations possible?	3	2356	Jun 18th 11:53 pm Niri
Relaxed spinorbital density matrix / natural orbitals from TCE engine	2	2182	Jun 13th 9:12 pm Guest -
Calculate the energy difference of MM and QMMM	1	2392	Jun 13th 7:40 am Marat
Combining COSMO and NMR shielding	2	3455	Jun 8th 5:36 pm Niri
Freq calculation with freeze atoms	1	2720	May 17th 11:54 am Bert
Spin density for arbitrary CI	1	3021	May 3rd 10:18 am Bert
How to import Hessian from another program?	2	3114	Apr 4th 11:37 am Guest -
accessing MOs from python	1	2903	Apr 1st 12:28 pm Bert
suggestion for future release: setting up permanent_dir via environmental variable	2	3281	Apr 1st 12:26 pm Bert
EA-EOMCC methods	1	2517	Mar 2nd 12:14 pm Guest -
TDDFT Transition densities	0	3089	Jan 25th 2:25 am Guest -
DFT-D in Nwchem	3	3661	Jan 24th 7:59 am Strutynski.karol

Forum >> NWChem's corner >> NWChem functionality

Jump to page 1Prev 2512Next 25Last