Running NWChem

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Announcement's Replies Views Last Action
Second release candidate for NWChem 6.8 available
Started By : Edoapra
2 155 Nov 17th 3:57 am
Vladimir
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
5 2107 Oct 31st 1:04 pm
Edoapra
Bug in Raman code
Started By : Sean
0 1967 Feb 2nd 5:45 pm
Sean
Sticky: NWChem 6.6 available for download
Started By : Edoapra
0 5581 Oct 20th 3:12 pm
Edoapra

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Thread Title Replies Views Last Action
BSSE and MP2 part error XYG3 functional
Started By : Guillaume
6 921 Sep 1st 9:47 am
Guillaume
Memory UHF-based TCE
Started By : Yjiao03
2 680 Aug 31st 7:52 pm
Yjiao03
SO-DFT single point convergence problem
Started By : Navneet
0 732 Aug 27th 12:20 pm
Navneet
TCE error
Started By : Tudorspataru
1 777 Aug 24th 3:42 pm
Edoapra
electronic coupling from CDFT
Started By : Tiechong
11 3271 Aug 24th 10:47 am
Edoapra
BSSE input MPI abort communication error and XYG3 functional
Started By : Guillaume
7 1247 Aug 17th 12:27 am
Guillaume
how to work with more that 25000 point charges.
Started By : Jtorras
2 1065 Aug 12th 3:57 pm
Edoapra
Fail to converge
Started By : Btam125
1 704 Aug 12th 8:27 am
Sean
Problem in the input ("invalid active atom" error)
Started By : Kucukkal
0 673 Aug 4th 2:43 pm
Kucukkal
CDFT Convergence Issues
Started By : Cmjohns6
1 1413 Jul 29th 12:28 pm
Edoapra
CDFT for C60-rubrene
Started By : OrgEl
3 1009 Jul 29th 12:19 pm
Edoapra
CPKS Not Converged
Started By : Gayverjr
0 549 Jul 29th 7:43 am
Gayverjr
Error Reading d-aug-cc-pvdz
Started By : Gayverjr
2 753 Jul 24th 12:15 pm
Gayverjr
Is 256G PCIe based-SSD enough for most calculations?
Started By : Xiongyan21
0 659 Jul 24th 6:03 am
Xiongyan21
error by running rodft
Started By : HubertRO
2 654 Jul 21st 12:49 am
HubertRO
Hardware recommendation
Started By : Extremis
4 1159 Jul 14th 3:50 pm
Jhammond
"inconsistency processing clusterinfo" error when trying to use multiple cluster nodes...
Started By : Gutow
12 1049 Jul 14th 6:24 am
Gutow
Error related to the specified geometry
Started By : Gayverjr
2 662 Jul 10th 8:25 am
Gayverjr
tce_mrcc_readref
Started By : Cchang
2 779 Jul 8th 11:04 am
Karol
Problems with parallel md launch
Started By : Anastasia.phys
0 734 Jul 7th 3:17 am
Anastasia.phys
Running Efieldgrad with less iterations
Started By : Andykay
1 947 Jul 6th 4:18 pm
Edoapra
Exit with no message after single iteration in DFT optimization
Started By : Buchwj
0 809 Jul 2nd 7:47 am
Buchwj
bas_geobas_build error message while running a calculation using ZORA feature
Started By : Tatireddy
9 1430 Jun 30th 11:02 pm
Tatireddy
CCSD(T) createfile: failed ga_create size=*********
Started By : Gncs
3 991 Jun 23rd 11:11 pm
Gncs
NWChem 6.5 cosmo unknown keyword
Started By : Kristaps
1 704 Jun 18th 5:17 am
Kristaps

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