NWChem functionality

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Announcement's Replies Views Last Action
bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 6173 Jun 7th 3:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 8400 Dec 14th 1:51 pm
Edoapra

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Thread Title Replies Views Last Action
Foster-Boys Orbital Localization
Started By : Alessandro.chiesa
3 4394 Sep 6th 8:46 am
Bert
Plotting an orbital with band_dplot
Started By : Guest -
2 2674 Sep 6th 6:12 am
Guest -
Reuqesting the dplot task from inside Python
Started By : Guest -
1 28068 Aug 19th 3:34 pm
Bert
Partial charge derivation for periodic crystal structure
Started By : Flamcsd
1 3237 Aug 19th 2:27 pm
Bert
Orbital locking?
Started By : Guest -
3 2634 Aug 9th 8:43 am
Niri
ONIOM
Started By : Guest -
1 2662 Jul 18th 1:30 pm
Bert
Dissipative Particle Dynamics
Started By : Guest -
1 2820 Jul 15th 1:43 pm
Niri
Spin unpolarized atom calculations
Started By : Guest -
2 3005 Jul 6th 4:27 pm
Bert
Are non-selfconsistend DFT optimizations possible?
Started By : Guest -
3 2282 Jun 18th 10:53 pm
Niri
Relaxed spinorbital density matrix / natural orbitals from TCE engine
Started By : Guest -
2 2115 Jun 13th 8:12 pm
Guest -
Calculate the energy difference of MM and QMMM
Started By : Xiaosy567
1 2333 Jun 13th 6:40 am
Marat
Combining COSMO and NMR shielding
Started By : Guest -
2 3386 Jun 8th 4:36 pm
Niri
Freq calculation with freeze atoms
Started By : Guest -
1 2639 May 17th 10:54 am
Bert
Spin density for arbitrary CI
Started By : Guest -
1 2961 May 3rd 9:18 am
Bert
How to import Hessian from another program?
Started By : Guest -
2 3051 Apr 4th 10:37 am
Guest -
accessing MOs from python
Started By : Guest -
1 2856 Apr 1st 11:28 am
Bert
suggestion for future release: setting up permanent_dir via environmental variable
Started By : Rostov
2 3202 Apr 1st 11:26 am
Bert
EA-EOMCC methods
Started By : Guest -
1 2459 Mar 2nd 11:14 am
Guest -
TDDFT Transition densities
Started By : Guest -
0 3035 Jan 25th 1:25 am
Guest -
DFT-D in Nwchem
Started By : Strutynski.karol
3 3601 Jan 24th 6:59 am
Strutynski.karol
Spin-orbit coupling martrix elements calculation with NWchem
Started By : Xyzzz986
1 4133 Dec 12th 7:51 pm
Niri
basis sets for relativistic NESC
Started By : Zork
1 3434 Oct 28th 4:03 pm
Bert
Fix for S4 symmetry with NWChem 6.0
Started By : Niri
0 3204 Oct 26th 11:19 am
Niri
DNTMC
Started By : Guest -
1 2347 Oct 18th 9:34 am
Guest -
Welcome..
Started By : WikiSysop
0 2525 Sep 3rd 8:49 am
WikiSysop

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