Posted by Evgeniy on November 08, 2012 at 16:09:09:
In Reply to: Error in SCF: Orthogonality violated (occurs when using CD and "aug" basis set) posted by Evgeniy on November 02, 2012 at 17:04:52:
: Hallo,
An additional detail: the same problem/error, i.e. "Orthogonality violated", has recently occurred for another my calculation but this time during the scf iterations.
I would really appreciate a recipe to remedy this plague.
: 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.