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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wB97X-D
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C240 benchmark
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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.
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Davis68
Freexing single coordinate geometry optimization
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real-time TDDFT
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symmetry use in TDDFT
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Printing gradients for the scf hessian run
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set mixang option
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hybrid functionals with band
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DFT Orbital Energies Output
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convergence threshold affected by property calculation
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Guest -
EOM-CCSD sample input file and Dipole moments of Excited states
1 4348 Jan 25th 7:46 am
Guest -
fxc: calc_type-l3d logic wrong
3 3398 Jan 13th 6:03 pm
Edoapra

Forum >> NWChem's corner >> NWChem functionality
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