NWChem functionality

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
0 1715 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
0 13620 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Partial charge derivation for periodic crystal structure
1 3370 Aug 19th 3:27 pm
Bert
Orbital locking?
3 2768 Aug 9th 9:43 am
Niri
ONIOM
1 2786 Jul 18th 2:30 pm
Bert
Dissipative Particle Dynamics
1 2960 Jul 15th 2:43 pm
Niri
Spin unpolarized atom calculations
2 3132 Jul 6th 5:27 pm
Bert
Are non-selfconsistend DFT optimizations possible?
3 2411 Jun 18th 11:53 pm
Niri
Relaxed spinorbital density matrix / natural orbitals from TCE engine
2 2233 Jun 13th 9:12 pm
Guest -
Calculate the energy difference of MM and QMMM
1 2447 Jun 13th 7:40 am
Marat
Combining COSMO and NMR shielding
2 3511 Jun 8th 5:36 pm
Niri
Freq calculation with freeze atoms
1 2780 May 17th 11:54 am
Bert
Spin density for arbitrary CI
1 3067 May 3rd 10:18 am
Bert
How to import Hessian from another program?
2 3170 Apr 4th 11:37 am
Guest -
accessing MOs from python
1 2978 Apr 1st 12:28 pm
Bert
suggestion for future release: setting up permanent_dir via environmental variable
2 3385 Apr 1st 12:26 pm
Bert
EA-EOMCC methods
1 2596 Mar 2nd 12:14 pm
Guest -
TDDFT Transition densities
0 3160 Jan 25th 2:25 am
Guest -
DFT-D in Nwchem
3 3731 Jan 24th 7:59 am
Strutynski.karol
Spin-orbit coupling martrix elements calculation with NWchem
1 4304 Dec 12th 8:51 pm
Niri
basis sets for relativistic NESC
1 3595 Oct 28th 5:03 pm
Bert
Fix for S4 symmetry with NWChem 6.0
0 3351 Oct 26th 12:19 pm
Niri
DNTMC
1 2486 Oct 18th 10:34 am
Guest -
Welcome..
0 2642 Sep 3rd 9:49 am
WikiSysop

Forum >> NWChem's corner >> NWChem functionality
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