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 1143 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 3237 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Partial charge derivation for periodic crystal structure
Started By : Flamcsd
1 3101 Aug 19th 3:27 pm
Bert
Orbital locking?
Started By : Guest -
3 2508 Aug 9th 9:43 am
Niri
ONIOM
Started By : Guest -
1 2547 Jul 18th 2:30 pm
Bert
Dissipative Particle Dynamics
Started By : Guest -
1 2700 Jul 15th 2:43 pm
Niri
Spin unpolarized atom calculations
Started By : Guest -
2 2821 Jul 6th 5:27 pm
Bert
Are non-selfconsistend DFT optimizations possible?
Started By : Guest -
3 2154 Jun 18th 11:53 pm
Niri
Relaxed spinorbital density matrix / natural orbitals from TCE engine
Started By : Guest -
2 2006 Jun 13th 9:12 pm
Guest -
Calculate the energy difference of MM and QMMM
Started By : Xiaosy567
1 2226 Jun 13th 7:40 am
Marat
Combining COSMO and NMR shielding
Started By : Guest -
2 3257 Jun 8th 5:36 pm
Niri
Freq calculation with freeze atoms
Started By : Guest -
1 2531 May 17th 11:54 am
Bert
Spin density for arbitrary CI
Started By : Guest -
1 2850 May 3rd 10:18 am
Bert
How to import Hessian from another program?
Started By : Guest -
2 2934 Apr 4th 11:37 am
Guest -
accessing MOs from python
Started By : Guest -
1 2746 Apr 1st 12:28 pm
Bert
suggestion for future release: setting up permanent_dir via environmental variable
Started By : Rostov
2 3064 Apr 1st 12:26 pm
Bert
EA-EOMCC methods
Started By : Guest -
1 2347 Mar 2nd 12:14 pm
Guest -
TDDFT Transition densities
Started By : Guest -
0 2913 Jan 25th 2:25 am
Guest -
DFT-D in Nwchem
Started By : Strutynski.karol
3 3470 Jan 24th 7:59 am
Strutynski.karol
Spin-orbit coupling martrix elements calculation with NWchem
Started By : Xyzzz986
1 4008 Dec 12th 8:51 pm
Niri
basis sets for relativistic NESC
Started By : Zork
1 3298 Oct 28th 5:03 pm
Bert
Fix for S4 symmetry with NWChem 6.0
Started By : Niri
0 3087 Oct 26th 12:19 pm
Niri
DNTMC
Started By : Guest -
1 2234 Oct 18th 10:34 am
Guest -
Welcome..
Started By : WikiSysop
0 2421 Sep 3rd 9:49 am
WikiSysop

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