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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fxc: calc_type-l3d logic wrong
3 3399 Jan 13th 6:03 pm
Edoapra
geometry scanning problem
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Bert
Visualizing Unoccupied Orbitals
1 3051 Dec 22nd 3:54 pm
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Some beginners questions
2 2617 Dec 7th 1:58 am
Bob79
BSSE error
8 5479 Nov 21st 9:43 am
Marcindulak
Conformational search
1 2824 Oct 14th 10:01 am
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Lowdin population analysis
13 8375 Oct 7th 3:32 pm
Cchang
Superdelocalizability functionality
1 2498 Sep 7th 1:52 pm
Bert
Foster-Boys Orbital Localization
3 4676 Sep 6th 9:46 am
Bert
Plotting an orbital with band_dplot
2 2803 Sep 6th 7:12 am
Guest -
Reuqesting the dplot task from inside Python
1 29068 Aug 19th 4:34 pm
Bert
Partial charge derivation for periodic crystal structure
1 3369 Aug 19th 3:27 pm
Bert
Orbital locking?
3 2767 Aug 9th 9:43 am
Niri
ONIOM
1 2785 Jul 18th 2:30 pm
Bert
Dissipative Particle Dynamics
1 2959 Jul 15th 2:43 pm
Niri
Spin unpolarized atom calculations
2 3131 Jul 6th 5:27 pm
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Are non-selfconsistend DFT optimizations possible?
3 2410 Jun 18th 11:53 pm
Niri
Relaxed spinorbital density matrix / natural orbitals from TCE engine
2 2232 Jun 13th 9:12 pm
Guest -
Calculate the energy difference of MM and QMMM
1 2446 Jun 13th 7:40 am
Marat
Combining COSMO and NMR shielding
2 3510 Jun 8th 5:36 pm
Niri
Freq calculation with freeze atoms
1 2779 May 17th 11:54 am
Bert
Spin density for arbitrary CI
1 3066 May 3rd 10:18 am
Bert
How to import Hessian from another program?
2 3169 Apr 4th 11:37 am
Guest -
accessing MOs from python
1 2977 Apr 1st 12:28 pm
Bert
suggestion for future release: setting up permanent_dir via environmental variable
2 3384 Apr 1st 12:26 pm
Bert
EA-EOMCC methods
1 2595 Mar 2nd 12:14 pm
Guest -

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