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