Running NWChem

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
0 1715 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
0 13620 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
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
createfile: failed ga_create size=*********
0 2456 Oct 24th 7:31 am
Martijn
EOM-CCSD problem, all excitation energies go to zero
2 1831 Oct 24th 7:25 am
Martijn
Error in NWChem Analysis Module
2 2286 Oct 23rd 6:38 pm
Wjb0920
NAN occurred in NWchem example simulation
2 1902 Oct 23rd 6:37 pm
Wjb0920
Nwchem 6.1 TCE error "tce_hash: key not found 0"
1 2286 Oct 19th 8:14 am
Karol
cyclic constraints
1 1420 Oct 19th 1:48 am
Lixin
problem encountered when running prepare
8 4180 Oct 18th 8:29 pm
Marat
Load of old vectors failed
9 3296 Oct 18th 7:02 pm
Niri
difference of job size
5 2475 Oct 9th 9:11 am
Zfang
SOLVED PDOS f electron state density zero.
3 2915 Oct 9th 7:21 am
Davis68

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