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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Plotting orbitals
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Bert
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Band structure zero energy.
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set orbital occupation number
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spin-orbital potential
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Potential energy distribution (PED)
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Hrp versus Vrp in NWChem
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disp vdw 3 with BP86
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Thermodinamic analysis for Actinides
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TDDFT with meta functional
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Core energy
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CPMD Atomic Charge Information
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Electron (and hole) transfer between two different Pi-conjugated molecules
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attachment/detachment plots?
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TDDFT Excited State Mulliken Charge
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NWChem and Python
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wB97X-D
1 3028 Aug 23rd 11:21 am
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Cmcm geometry failure after one energy calculation.
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C240 benchmark
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Charge Analysis after Car-Parrinello
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Maximum number of constraints in CDFT
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Ghost in geometry block with just ECP for DFT calculation
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Logsdail
TDDFT and periodic boundary methods
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Calculation time
3 2193 Jul 19th 10:10 am
Bert

Forum >> NWChem's corner >> NWChem functionality
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