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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disp vdw 3 with BP86
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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
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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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Calculation time
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How to print full DFT MO Analysis (all bf contributions to each MO)
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MP2 charges
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Adjusting the symmetry of the RTDB geometry
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Periodic systems
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PAW U basis set.
0 2015 Jun 1st 8:59 am
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Freexing single coordinate geometry optimization
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real-time TDDFT
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TDDFT Core states
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Forum >> NWChem's corner >> NWChem functionality
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