LU failed in BW-MRCC for 4 roots and 4 references

From NWChem

Viewed 1139 times, With a total of 2 Posts
Jump to: navigation, search

Forum Regular
Threads 61
Posts 291
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: 
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
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.
Edited On 4:50:32 AM PDT - Fri, Oct 23rd 2015 by Xiongyan21

Forum Regular
Threads 61
Posts 291
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.
Edited On 12:08:30 AM PDT - Sat, Oct 24th 2015 by Xiongyan21

Forum Regular
Threads 61
Posts 291
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.
Edited On 12:08:55 AM PDT - Sat, Oct 24th 2015 by Xiongyan21


Forum >> NWChem's corner >> Running NWChem



Who's here now Members 0 Guests 1 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC