General Topics

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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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NWCHEM 4.5
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Grad
Output file Analysis
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Grad
NWChem 6.3 PSPW Car-Parrinello Problem
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Frank d
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
4 2041 Oct 16th 7:33 pm
Mlozano
NBO dipole analysis
0 1718 Oct 8th 3:49 am
P99
Charge on each entity
1 1669 Oct 7th 2:23 pm
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
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Mahbub03
failed dft optimize
1 1631 Sep 13th 9:58 am
Edoapra
CDFT convergence issue
0 2188 Sep 9th 1:16 pm
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)
14 16535 Sep 3rd 3:00 am
Shahabnaghavi
Negative Reactants/Products overlap
0 1791 Aug 30th 2:04 pm
Mef362
Order of d and f functions in basis
5 1892 Aug 30th 10:00 am
Edoapra
Diffuse functions problem
2 2757 Aug 30th 1:14 am
Dpetrovic
locking the desired MO configuration
2 2146 Aug 26th 10:41 am
Shahabnaghavi
Gaussian basis functions used in NWChem
1 2247 Aug 26th 10:01 am
Huub
Output of matrices: format and file
0 1847 Aug 20th 11:59 pm
Bob79
About SARC-ZORA basis set
0 2349 Aug 20th 10:20 am
Alexx
Error in NEB calculation (release 6.3)
2 2061 Aug 20th 8:24 am
Mahbub03

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