General Topics

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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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How to view the optimized geometry from Nwchem geometry optimization?
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Density of states calculations
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prepare error
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Rahulsng
Geometry Optimization for radicals
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SCF convergence issue
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Edoapra
CDFT failed to optimize multipliers...
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Michael
Excited state geometry optimization in the presence of external charges
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Hzhekova
Organic molecule plus dication
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Bob79
Memory problem
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Constrained DFT in NWCHEM
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geometry optimization by CDFT+COSMO
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cDFT convergencce issue
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Nature of energy obtained from BSSE calcuations.
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Neo
Charge density of n-th excited state excited state in TDDFT framework.
2 1221 Jul 25th 7:11 am
Y.t.azar
How to specify the B(5%HF)P86 functional
2 982 Jul 23rd 2:28 am
Dot matrix madness
DFT convergence issue
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Ph1130835
How to plot the excitation and emission spectra from output
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Kadalichaitanya
How to draw dimer charge transfer graph
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Kadalichaitanya
linear response TDDFT calculations
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Ph1130835
Energy Minimization
1 1437 Jun 30th 3:41 pm
Sean

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