Running NWChem

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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 2243 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
memory demand
Started By : Clusterix
2 1819 Nov 22nd 12:05 am
Clusterix
ECPs - Am I doing it right?
Started By : Andrew.yeung
2 3811 Nov 21st 11:17 am
Andrew.yeung
createfile: failed ga_create size=*********
Started By : Dhaminah
7 3136 Nov 20th 2:37 pm
Dhaminah
Different number of steps for the same job
Started By : Pierre-antoine
3 1939 Nov 20th 10:46 am
Edoapra
Mismatch of integral count in ecp_hessian
Started By : Qjklw2012
2 1788 Nov 19th 6:26 pm
Edoapra
Strange results with m06-2x...
Started By : Adampelzer
9 4107 Nov 19th 11:01 am
Huub
CPi files PAW
Started By : Gd
0 1701 Nov 19th 2:39 am
Gd
memory problem in parallel running "ARMCI DASSERT fail"
Started By : Psd
9 10688 Nov 16th 12:52 pm
Karol
constrained minimizations (bond length scans)
Started By : Adampelzer
1 2947 Nov 16th 12:42 pm
Huub
Specify scratch disk for ccCA?
Started By : Andrew.yeung
5 2066 Nov 16th 12:10 pm
Andrew.yeung
Running Parallel NWChem on Linux Workstation
Started By : Dhaminah
8 5807 Nov 15th 4:17 pm
Dhaminah
increased electronic coupling with increased distance (weired, anything wrong)
Started By : Tiechong
1 1632 Nov 14th 3:40 pm
Bert
Do I have an imaginary frequency?
Started By : Andrew.yeung
3 6059 Nov 13th 1:22 pm
Edoapra
nwpw optimization wrong
Started By : Jbaltrus
5 2514 Nov 13th 12:13 am
Jbaltrus
unit cell size doubles
Started By : Jbaltrus
2 2545 Nov 10th 3:06 am
Jbaltrus
ccCA calculation failures?
Started By : Andrew.yeung
4 2276 Nov 8th 12:50 pm
Andrew.yeung
nopen for biradical singlet
Started By : Tiechong
1 1651 Nov 5th 2:19 pm
Edoapra
Why the keyword noscf didn't work?
Started By : Whitetrees33
3 2013 Oct 31st 9:09 am
Bert
problem with forcing c2h symmetry
Started By : Eberardo
4 3540 Oct 31st 8:59 am
Eberardo
Running NWChem in parallel
Started By : Hhg
5 5063 Oct 25th 3:52 pm
Hhg
createfile: failed ga_create size=*********
Started By : Martijn
0 2203 Oct 24th 7:31 am
Martijn
EOM-CCSD problem, all excitation energies go to zero
Started By : Martijn
2 1632 Oct 24th 7:25 am
Martijn
Error in NWChem Analysis Module
Started By : Wjb0920
2 2004 Oct 23rd 6:38 pm
Wjb0920
NAN occurred in NWchem example simulation
Started By : Wjb0920
2 1674 Oct 23rd 6:37 pm
Wjb0920
Nwchem 6.1 TCE error "tce_hash: key not found 0"
Started By : Obm
1 2063 Oct 19th 8:14 am
Karol

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