NWChem functionality

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Topics related to current and future functionality of NWChem
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Announcement's Replies Views Last Action
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 1378 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Lowdin population analysis
Started By : Cchang
13 6720 Oct 7th 3:32 pm
Cchang
Superdelocalizability functionality
Started By : Jontyzack
1 2191 Sep 7th 1:52 pm
Bert
Foster-Boys Orbital Localization
Started By : Alessandro.chiesa
3 3729 Sep 6th 9:46 am
Bert
Plotting an orbital with band_dplot
Started By : Guest -
2 2393 Sep 6th 7:12 am
Guest -
Reuqesting the dplot task from inside Python
Started By : Guest -
1 24679 Aug 19th 4:34 pm
Bert
Partial charge derivation for periodic crystal structure
Started By : Flamcsd
1 2982 Aug 19th 3:27 pm
Bert
Orbital locking?
Started By : Guest -
3 2356 Aug 9th 9:43 am
Niri
ONIOM
Started By : Guest -
1 2372 Jul 18th 2:30 pm
Bert
Dissipative Particle Dynamics
Started By : Guest -
1 2575 Jul 15th 2:43 pm
Niri
Spin unpolarized atom calculations
Started By : Guest -
2 2582 Jul 6th 5:27 pm
Bert
Are non-selfconsistend DFT optimizations possible?
Started By : Guest -
3 1991 Jun 18th 11:53 pm
Niri
Relaxed spinorbital density matrix / natural orbitals from TCE engine
Started By : Guest -
2 1890 Jun 13th 9:12 pm
Guest -
Calculate the energy difference of MM and QMMM
Started By : Xiaosy567
1 2071 Jun 13th 7:40 am
Marat
Combining COSMO and NMR shielding
Started By : Guest -
2 3118 Jun 8th 5:36 pm
Niri
Freq calculation with freeze atoms
Started By : Guest -
1 2360 May 17th 11:54 am
Bert
Spin density for arbitrary CI
Started By : Guest -
1 2710 May 3rd 10:18 am
Bert
How to import Hessian from another program?
Started By : Guest -
2 2798 Apr 4th 11:37 am
Guest -
accessing MOs from python
Started By : Guest -
1 2587 Apr 1st 12:28 pm
Bert
suggestion for future release: setting up permanent_dir via environmental variable
Started By : Rostov
2 2887 Apr 1st 12:26 pm
Bert
EA-EOMCC methods
Started By : Guest -
1 2203 Mar 2nd 12:14 pm
Guest -
TDDFT Transition densities
Started By : Guest -
0 2757 Jan 25th 2:25 am
Guest -
DFT-D in Nwchem
Started By : Strutynski.karol
3 3281 Jan 24th 7:59 am
Strutynski.karol
Spin-orbit coupling martrix elements calculation with NWchem
Started By : Xyzzz986
1 3803 Dec 12th 8:51 pm
Niri
basis sets for relativistic NESC
Started By : Zork
1 3151 Oct 28th 5:03 pm
Bert
Fix for S4 symmetry with NWChem 6.0
Started By : Niri
0 2920 Oct 26th 12:19 pm
Niri
DNTMC
Started By : Guest -
1 2097 Oct 18th 10:34 am
Guest -

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