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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Thread Title	Replies	Views	Last Action
ECCE: Number of shell charges doesn't match basis set	0	1576	Nov 22nd 9:27 pm Galo
center is neither atom nor bq	1	1514	Nov 15th 10:42 am Grad
Dihedral Parameterization	0	2163	Nov 11th 8:41 am Grad
RESP	2	2370	Nov 11th 8:28 am Grad
cgmin and occup	2	11048	Nov 9th 2:36 am Andreas
How to calculate polarizability	2	3496	Nov 1st 7:02 pm NWfmohri
NWCHEM 4.5	1	1365	Oct 25th 9:29 am Grad
Output file Analysis	3	1952	Oct 25th 9:05 am Grad
NWChem 6.3 PSPW Car-Parrinello Problem	0	1627	Oct 23rd 7:28 am Frank d
Understanding Gaussian cube output of total density using DPLOT	1	3861	Oct 17th 3:21 pm Edoapra
plt files from nwchem	5	4267	Oct 17th 6:19 am 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	6	2666	Sep 20th 6:21 pm 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	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

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