NWChem functionality


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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

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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
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