Error in SCF: Orthogonality violated (occurs when using CD and "aug" basis set)


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Posted by Evgeniy on November 02, 2012 at 17:04:52:

Hallo,

I am facing a problem at the scf step of my calculation, which crashes giving the following error:

Orthogonality violated

Details of the calculation:

large system (but D2h symmetry)
aug-cc-pVDZ basis (~1400 BF)
Medium CHoleski
parallel run (16 CPUS)
Molcas 7.8
..............................

As I wrote the Seward step finishes fine, but scf crashes. This occurs so far only with aug-cc-pVDZ.
With cc-pVDZ eveything is OK.

I wonder what could be the reason? Should I increase the Choleski Level to HIGH?
I appreciate very much any point how to get it over.




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