SCF Orthogonality violated Error


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Posted by Reece on May 15, 2015 at 17:04:21:

Hi

I am trying to do a single point dft calculation using the fairly large aug-cc-pTVP basis set but SCF doesn't seem to be running as i get the error Orthogonality violated after seward has run. I'm not sure why I am getting this error and if anyone can help I will be extremely grateful.

Here is my seward and scf input:

&SEWARD

CHOLESKY

R02O

END OF INPUT

&SCF

CHOLESKY

CHARGE
-1

KSDFT
B3LYP

END OF INPUT

Thanks
Reece


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