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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NBO dipole analysis
 0 1717 Oct 8th 3:49 am
P99
Charge on each entity
 1 1668 Oct 7th 2:23 pm
Niri
What are the function calls necessary to get basis set and geometry handles?
 1 1828 Oct 7th 2:21 pm
Niri
strange behavior on Driver module
 2 1663 Sep 27th 2:05 am
Varnon
A error about: task sodft energy
 6 2665 Sep 20th 6:21 pm
Edoapra
Run job with ANO-RCC basis set
 1 2897 Sep 16th 9:34 am
Edoapra
Lowdin population analysis
 2 2398 Sep 13th 3:31 pm
Mahbub03
failed dft optimize
 1 1630 Sep 13th 9:58 am
Edoapra
CDFT convergence issue
 0 2187 Sep 9th 1:16 pm
Mahbub03
Mulliken analysis help
 0 3717 Sep 3rd 5:06 am
P99
How to get the open shell singlet state (singlet biradical) of ozone (O3)
 14 16534 Sep 3rd 3:00 am
Shahabnaghavi
Negative Reactants/Products overlap
 0 1790 Aug 30th 2:04 pm
Mef362
Order of d and f functions in basis
 5 1891 Aug 30th 10:00 am
Edoapra
Diffuse functions problem
 2 2756 Aug 30th 1:14 am
Dpetrovic
locking the desired MO configuration
 2 2145 Aug 26th 10:41 am
Shahabnaghavi
Gaussian basis functions used in NWChem
 1 2246 Aug 26th 10:01 am
Huub
Output of matrices: format and file
 0 1846 Aug 20th 11:59 pm
Bob79
About SARC-ZORA basis set
 0 2348 Aug 20th 10:20 am
Alexx
Error in NEB calculation (release 6.3)
 2 2060 Aug 20th 8:24 am
Mahbub03
Understanding Gaussian Cube file output by NWChem
 3 2906 Aug 19th 3:47 pm
Edoapra
moments in MP2
 0 1611 Aug 18th 3:14 am
P99
Examples/tutorial for TD-DFT?
 2 2633 Aug 15th 10:14 am
Kpelzer
higher than CCSD(T) ?
 0 1916 Aug 15th 2:11 am
P99
Regarding timings
 8 1801 Aug 14th 11:18 pm
Karteek
URL not found
 0 1281 Aug 12th 11:10 am
Jbaltrus
Fukui calculation
 1 1679 Aug 12th 2:03 am
Inaki

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