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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geometry scanning problem
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Visualizing Unoccupied Orbitals
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BSSE error
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Conformational search
1 2823 Oct 14th 10:01 am
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Lowdin population analysis
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Cchang
Superdelocalizability functionality
1 2497 Sep 7th 1:52 pm
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Foster-Boys Orbital Localization
3 4675 Sep 6th 9:46 am
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Plotting an orbital with band_dplot
2 2802 Sep 6th 7:12 am
Guest -
Reuqesting the dplot task from inside Python
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Partial charge derivation for periodic crystal structure
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Orbital locking?
3 2766 Aug 9th 9:43 am
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ONIOM
1 2784 Jul 18th 2:30 pm
Bert
Dissipative Particle Dynamics
1 2958 Jul 15th 2:43 pm
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Spin unpolarized atom calculations
2 3130 Jul 6th 5:27 pm
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Are non-selfconsistend DFT optimizations possible?
3 2409 Jun 18th 11:53 pm
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Relaxed spinorbital density matrix / natural orbitals from TCE engine
2 2231 Jun 13th 9:12 pm
Guest -
Calculate the energy difference of MM and QMMM
1 2445 Jun 13th 7:40 am
Marat
Combining COSMO and NMR shielding
2 3509 Jun 8th 5:36 pm
Niri
Freq calculation with freeze atoms
1 2778 May 17th 11:54 am
Bert
Spin density for arbitrary CI
1 3065 May 3rd 10:18 am
Bert
How to import Hessian from another program?
2 3168 Apr 4th 11:37 am
Guest -
accessing MOs from python
1 2976 Apr 1st 12:28 pm
Bert
suggestion for future release: setting up permanent_dir via environmental variable
2 3383 Apr 1st 12:26 pm
Bert
EA-EOMCC methods
1 2594 Mar 2nd 12:14 pm
Guest -

Forum >> NWChem's corner >> NWChem functionality
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