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://nwchemgit.github.io/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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