General Topics

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
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Locked Sticky: NWChem 7.0.0 available for dowload
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ECCE: Number of shell charges doesn't match basis set
0 1576 Nov 22nd 9:27 pm
Galo
center is neither atom nor bq
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Grad
Dihedral Parameterization
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Grad
RESP
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cgmin and occup
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How to calculate polarizability
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NWfmohri
NWCHEM 4.5
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Output file Analysis
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NWChem 6.3 PSPW Car-Parrinello Problem
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Understanding Gaussian cube output of total density using DPLOT
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plt files from nwchem
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Hhg
error dft_inpana: non-integral # of electrons ?
2 1878 Oct 16th 7:34 pm
Mlozano
error about input
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Mlozano
NBO dipole analysis
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P99
Charge on each entity
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Niri
What are the function calls necessary to get basis set and geometry handles?
1 1829 Oct 7th 2:21 pm
Niri
strange behavior on Driver module
2 1664 Sep 27th 2:05 am
Varnon
A error about: task sodft energy
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Edoapra
Run job with ANO-RCC basis set
1 2898 Sep 16th 9:34 am
Edoapra
Lowdin population analysis
2 2399 Sep 13th 3:31 pm
Mahbub03
failed dft optimize
1 1631 Sep 13th 9:58 am
Edoapra
CDFT convergence issue
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Mahbub03
Mulliken analysis help
0 3718 Sep 3rd 5:06 am
P99
How to get the open shell singlet state (singlet biradical) of ozone (O3)
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Shahabnaghavi
Negative Reactants/Products overlap
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Mef362
Order of d and f functions in basis
5 1892 Aug 30th 10:00 am
Edoapra

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