Re: Using old seward integrals in a calculation

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Posted by Reece on February 16, 2015 at 11:55:59:

In Reply to: Re: Using old seward integrals in a calculation posted by Steven Vancoillie on February 13, 2015 at 16:32:06:

: : Thanks for your quick response, I'm running the jobs in the same directory but it doesn't seem to be making any difference to the time seward is taking. Are there any lines I need to add to the input file?

: You shouldn't rerun seward if the integrals had already been computed. If you rerun seward, it will recompute the integrals.

Sorry to keep bothering you with this but maybe if I explain my whole problem you may be able to help me. I'm trying to determine a CASSCF active space for a larger molecule with no symmetry and the seward step is taking most of the calculation time. When I run in the same directory but with no Seward step in the input I get the message - Two-electron integral file was not found!.

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if B is 1s22s22p1, what is Li?



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