From NWChem
Viewed 858 times, With a total of 2 Posts
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Forum Regular
Threads 43
Posts 209
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| 6:55:33 AM PDT - Thu, Oct 22nd 2015 |
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For a molecule treated by BW-MRCC using four references, when root =1, the calculation converged at the 15th step; but when root=4, it failed at the 35th step with the following error message
tce_diis: LU decomposition failed
0current input line : 0:
------------------------------------------------------------------------
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This error has not yet been assigned to a category
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For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
...
The input is like the following
basis spherical
N library cc-pvdz
H library aug-cc-pvdz
C library cc-pvdz
end
scf
rohf
singlet
thresh 1.0e-10
tol2e 1.0e-10
end
tce
bwccsd
thresh 1.0e-10
targetsym a’
io ga
end
mrccdata
root 4
nref 4
...
end
task the energy
From the output
Symmetry of references
Ref. 1 sym:a'
Ref. 2 sym:a'
Ref. 3 sym:a"
Ref. 4 sym:a"
The program persistently requires two orbitals of every atom constituting the molecule plus an additional one to be a reference.
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Edited On 5:50:32 AM PDT - Fri, Oct 23rd 2015 by Xiongyan21
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Forum Regular
Threads 43
Posts 209
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| 6:53:48 AM PDT - Fri, Oct 23rd 2015 |
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| When NWchem6.6 is used, the same error appears at the 45th step; and I also add an a" into the targetsym, whether which I don't know is the cause of the difference from the NWchem6.5 result.
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Edited On 1:08:30 AM PDT - Sat, Oct 24th 2015 by Xiongyan21
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Forum Regular
Threads 43
Posts 209
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| 6:54:05 AM PDT - Fri, Oct 23rd 2015 |
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| When NWChem6.6 is used, the same error appears at the 45th step; and I also add an a" into the targetsym, whether which I don't know is the cause of the above difference from the NWchem6.5 result.
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Edited On 1:08:55 AM PDT - Sat, Oct 24th 2015 by Xiongyan21
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