| 10:11:37 AM PDT - Tue, Mar 26th 2013 |
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Dear Bert,
Thank you for your reply. The reason I do the projection is because of SCF convergence problems with some of the larger molecules that I would like to calculate on. At least, starting directly from an atomic guess with a larger augmented basis such as aug-cc-pVTZ didn't work for those molecules, which I why I chose to do projection. I agree that projection is not needed for the above example (which was provided solely for demonstrating the projection problem).
Do you know if I can resolve this problem with the projection in some way?
Kind regards,
Thom
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