NWChem functionality

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
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Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
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Edoapra

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convergence threshold affected by property calculation
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geometry scanning problem
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Conformational search
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Lowdin population analysis
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Superdelocalizability functionality
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Foster-Boys Orbital Localization
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Plotting an orbital with band_dplot
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Reuqesting the dplot task from inside Python
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Partial charge derivation for periodic crystal structure
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Orbital locking?
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ONIOM
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Dissipative Particle Dynamics
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Spin unpolarized atom calculations
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Are non-selfconsistend DFT optimizations possible?
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Relaxed spinorbital density matrix / natural orbitals from TCE engine
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Calculate the energy difference of MM and QMMM
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Combining COSMO and NMR shielding
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Freq calculation with freeze atoms
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Spin density for arbitrary CI
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How to import Hessian from another program?
2 3170 Apr 4th 11:37 am
Guest -

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