Running NWChem

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
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Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
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Edoapra

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Strange behavior running parallel
7 8281 Dec 3rd 11:00 am
Asa
NWCHEM runs with low %CPU
2 1943 Nov 29th 1:02 pm
Ranez
Is this normal?
4 1889 Nov 26th 5:10 pm
Dhaminah
An error occured while computing integrals?
1 2899 Nov 26th 12:42 pm
Edoapra
Estimating parallel speedup
1 2027 Nov 26th 10:15 am
Bert
Is there a systematic way of finding out how much memory is needed?
10 5622 Nov 25th 2:55 am
Yesint
memory demand
2 2076 Nov 22nd 12:05 am
Clusterix
ECPs - Am I doing it right?
2 4506 Nov 21st 11:17 am
Andrew.yeung
createfile: failed ga_create size=*********
7 3478 Nov 20th 2:37 pm
Dhaminah
Different number of steps for the same job
3 2107 Nov 20th 10:46 am
Edoapra
Mismatch of integral count in ecp_hessian
2 2025 Nov 19th 6:26 pm
Edoapra
Strange results with m06-2x...
9 4669 Nov 19th 11:01 am
Huub
CPi files PAW
0 1914 Nov 19th 2:39 am
Gd
memory problem in parallel running "ARMCI DASSERT fail"
9 11779 Nov 16th 12:52 pm
Karol
constrained minimizations (bond length scans)
1 3483 Nov 16th 12:42 pm
Huub
Specify scratch disk for ccCA?
5 2294 Nov 16th 12:10 pm
Andrew.yeung
Running Parallel NWChem on Linux Workstation
8 6301 Nov 15th 4:17 pm
Dhaminah
increased electronic coupling with increased distance (weired, anything wrong)
1 1829 Nov 14th 3:40 pm
Bert
Do I have an imaginary frequency?
3 6819 Nov 13th 1:22 pm
Edoapra
nwpw optimization wrong
5 2994 Nov 13th 12:13 am
Jbaltrus
unit cell size doubles
2 2830 Nov 10th 3:06 am
Jbaltrus
ccCA calculation failures?
4 2577 Nov 8th 12:50 pm
Andrew.yeung
nopen for biradical singlet
1 1861 Nov 5th 2:19 pm
Edoapra
Why the keyword noscf didn't work?
3 2189 Oct 31st 9:09 am
Bert
problem with forcing c2h symmetry
4 4122 Oct 31st 8:59 am
Eberardo
Running NWChem in parallel
5 5648 Oct 25th 3:52 pm
Hhg

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