Running NWChem

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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 3163 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 5263 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Fail to converge
Started By : Btam125
1 1176 Aug 12th 9:27 am
Sean
Problem in the input ("invalid active atom" error)
Started By : Kucukkal
0 984 Aug 4th 3:43 pm
Kucukkal
CDFT Convergence Issues
Started By : Cmjohns6
1 1896 Jul 29th 1:28 pm
Edoapra
CDFT for C60-rubrene
Started By : OrgEl
3 1555 Jul 29th 1:19 pm
Edoapra
CPKS Not Converged
Started By : Gayverjr
0 829 Jul 29th 8:43 am
Gayverjr
Error Reading d-aug-cc-pvdz
Started By : Gayverjr
2 1082 Jul 24th 1:15 pm
Gayverjr
Is 256G PCIe based-SSD enough for most calculations?
Started By : Xiongyan21
0 1134 Jul 24th 7:03 am
Xiongyan21
error by running rodft
Started By : HubertRO
2 961 Jul 21st 1:49 am
HubertRO
Hardware recommendation
Started By : Extremis
4 1780 Jul 14th 4:50 pm
Jhammond
"inconsistency processing clusterinfo" error when trying to use multiple cluster nodes...
Started By : Gutow
12 1694 Jul 14th 7:24 am
Gutow
Error related to the specified geometry
Started By : Gayverjr
2 1211 Jul 10th 9:25 am
Gayverjr
tce_mrcc_readref
Started By : Cchang
2 1317 Jul 8th 12:04 pm
Karol
Problems with parallel md launch
Started By : Anastasia.phys
0 1162 Jul 7th 4:17 am
Anastasia.phys
Running Efieldgrad with less iterations
Started By : Andykay
1 1506 Jul 6th 5:18 pm
Edoapra
Exit with no message after single iteration in DFT optimization
Started By : Buchwj
0 1359 Jul 2nd 8:47 am
Buchwj
bas_geobas_build error message while running a calculation using ZORA feature
Started By : Tatireddy
9 2158 Jul 1st 12:02 am
Tatireddy
CCSD(T) createfile: failed ga_create size=*********
Started By : Gncs
3 1803 Jun 24th 12:11 am
Gncs
NWChem 6.5 cosmo unknown keyword
Started By : Kristaps
1 1097 Jun 18th 6:17 am
Kristaps
Running NWCHEM in two nodes
Started By : Makhyoun
2 1293 Jun 16th 12:30 am
Neo
Endless problems in viewing classical trajectory
Started By : Yahcen
0 1530 Jun 10th 3:43 am
Yahcen
TDDFT Excited state geometry relaxation goes up in energy.
Started By : Obm
0 1729 Jun 5th 10:57 am
Obm
error ival=5
Started By : Cchang
5 1360 May 28th 9:02 am
Cchang
Nwchem suspends after running for few hours !!
Started By : Neo
0 936 May 26th 12:07 am
Neo
dependency of convergence on grid size
Started By : Neo
0 891 May 21st 10:54 pm
Neo
Segment file in md
Started By : Saeed1
0 1149 May 6th 8:55 am
Saeed1

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