Running NWChem

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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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open shell mp2 directive
3 1469 Oct 13th 1:46 pm
Edoapra
Increasing number of iterations
2 2129 Oct 13th 12:28 am
Xiongyan21
me = 0 Eigenvector 17 failed to convergve in inv_it3
0 741 Oct 10th 3:22 am
Yoge
convergence issue for a small Zn cluster
2 1194 Sep 23rd 11:11 am
Holyriver6
arm chair CNT cannot converge
2 1154 Sep 23rd 10:26 am
Holyriver6
can we have pseudopotentials with atomic basis sets
2 1434 Sep 21st 8:11 am
Holyriver6
number of excited states in mcscf
0 764 Sep 19th 7:43 pm
Vitoversace
nwchem can't find libmpi_f90.so.1
1 3314 Sep 11th 1:34 pm
Edoapra
Geometry optimization with DFT-D3
4 2105 Sep 2nd 6:59 am
Bob79
BSSE and MP2 part error XYG3 functional
6 2457 Sep 1st 10:47 am
Guillaume
Memory UHF-based TCE
2 1304 Aug 31st 8:52 pm
Yjiao03
SO-DFT single point convergence problem
0 1102 Aug 27th 1:20 pm
Navneet
TCE error
1 1401 Aug 24th 4:42 pm
Edoapra
electronic coupling from CDFT
11 4536 Aug 24th 11:47 am
Edoapra
BSSE input MPI abort communication error and XYG3 functional
7 2072 Aug 17th 1:27 am
Guillaume
how to work with more that 25000 point charges.
2 1524 Aug 12th 4:57 pm
Edoapra
Fail to converge
1 1485 Aug 12th 9:27 am
Sean
Problem in the input ("invalid active atom" error)
0 1120 Aug 4th 3:43 pm
Kucukkal
CDFT Convergence Issues
1 2097 Jul 29th 1:28 pm
Edoapra
CDFT for C60-rubrene
3 1795 Jul 29th 1:19 pm
Edoapra
CPKS Not Converged
0 965 Jul 29th 8:43 am
Gayverjr
Error Reading d-aug-cc-pvdz
2 1256 Jul 24th 1:15 pm
Gayverjr
Is 256G PCIe based-SSD enough for most calculations?
0 1344 Jul 24th 7:03 am
Xiongyan21
error by running rodft
2 1133 Jul 21st 1:49 am
HubertRO
Hardware recommendation
4 2129 Jul 14th 4:50 pm
Jhammond

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