Running NWChem

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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 2535 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
CPKS Not Converged
Started By : Gayverjr
0 786 Jul 29th 8:43 am
Gayverjr
Error Reading d-aug-cc-pvdz
Started By : Gayverjr
2 1021 Jul 24th 1:15 pm
Gayverjr
Is 256G PCIe based-SSD enough for most calculations?
Started By : Xiongyan21
0 1058 Jul 24th 7:03 am
Xiongyan21
error by running rodft
Started By : HubertRO
2 899 Jul 21st 1:49 am
HubertRO
Hardware recommendation
Started By : Extremis
4 1675 Jul 14th 4:50 pm
Jhammond
"inconsistency processing clusterinfo" error when trying to use multiple cluster nodes...
Started By : Gutow
12 1566 Jul 14th 7:24 am
Gutow
Error related to the specified geometry
Started By : Gayverjr
2 1091 Jul 10th 9:25 am
Gayverjr
tce_mrcc_readref
Started By : Cchang
2 1231 Jul 8th 12:04 pm
Karol
Problems with parallel md launch
Started By : Anastasia.phys
0 1099 Jul 7th 4:17 am
Anastasia.phys
Running Efieldgrad with less iterations
Started By : Andykay
1 1367 Jul 6th 5:18 pm
Edoapra
Exit with no message after single iteration in DFT optimization
Started By : Buchwj
0 1262 Jul 2nd 8:47 am
Buchwj
bas_geobas_build error message while running a calculation using ZORA feature
Started By : Tatireddy
9 2027 Jul 1st 12:02 am
Tatireddy
CCSD(T) createfile: failed ga_create size=*********
Started By : Gncs
3 1683 Jun 24th 12:11 am
Gncs
NWChem 6.5 cosmo unknown keyword
Started By : Kristaps
1 1049 Jun 18th 6:17 am
Kristaps
Running NWCHEM in two nodes
Started By : Makhyoun
2 1233 Jun 16th 12:30 am
Neo
Endless problems in viewing classical trajectory
Started By : Yahcen
0 1439 Jun 10th 3:43 am
Yahcen
TDDFT Excited state geometry relaxation goes up in energy.
Started By : Obm
0 1641 Jun 5th 10:57 am
Obm
error ival=5
Started By : Cchang
5 1291 May 28th 9:02 am
Cchang
Nwchem suspends after running for few hours !!
Started By : Neo
0 895 May 26th 12:07 am
Neo
dependency of convergence on grid size
Started By : Neo
0 835 May 21st 10:54 pm
Neo
Segment file in md
Started By : Saeed1
0 1079 May 6th 8:55 am
Saeed1
rtdb problem
Started By : CoolEsza
8 1768 May 4th 2:33 am
CoolEsza
nwchem changing geometry
Started By : Rpmuller
2 1188 May 2nd 8:48 am
Rpmuller
Floating Point Exception using shared file IO with TCE
Started By : Mernst
6 2840 May 2nd 2:35 am
Xiongyan21
memory_total ignored in $HOME/.nwchemrc?
Started By : Mernst
1 1032 Apr 30th 2:38 pm
Mernst

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