[molpro-user] stopping the ccsd calculation

Behnaz Saed saed.chem at gmail.com
Sun Jun 21 11:58:36 BST 2015

CCSD calculation is done with a cc-pVDZ basic set.
But when larger basis set is used for example (cc-pVTZ, aug-cc-pVDZ,
aug-cc-pVTZ) CCSD calculation stops
 without any error at the beginning of the program CCSD after
writing certain lines following:

Length of J-op  integral file:               0.00 MB

Length of K-op  integral file:               7.50 MB

Length of 3-ext integral record:             0.00 MB

I will be most grateful for any help you can give

Best regards

Behnaz Saed
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20150621/dad0b59b/attachment.html>

More information about the Molpro-user mailing list