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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FREEZE atomic
1 3082 Feb 5th 10:18 pm
Niri
DFT Orbital Energies Output
1 3064 Jan 27th 12:44 pm
Bert
convergence threshold affected by property calculation
5 4063 Jan 25th 12:49 pm
Guest -
EOM-CCSD sample input file and Dipole moments of Excited states
1 4350 Jan 25th 7:46 am
Guest -
fxc: calc_type-l3d logic wrong
3 3400 Jan 13th 6:03 pm
Edoapra
geometry scanning problem
1 2846 Dec 22nd 3:59 pm
Bert
Visualizing Unoccupied Orbitals
1 3052 Dec 22nd 3:54 pm
Bert
Some beginners questions
2 2618 Dec 7th 1:58 am
Bob79
BSSE error
8 5480 Nov 21st 9:43 am
Marcindulak
Conformational search
1 2825 Oct 14th 10:01 am
Bert
Lowdin population analysis
13 8376 Oct 7th 3:32 pm
Cchang
Superdelocalizability functionality
1 2499 Sep 7th 1:52 pm
Bert
Foster-Boys Orbital Localization
3 4677 Sep 6th 9:46 am
Bert
Plotting an orbital with band_dplot
2 2804 Sep 6th 7:12 am
Guest -
Reuqesting the dplot task from inside Python
1 29069 Aug 19th 4:34 pm
Bert
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

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