| 4:50:31 PM PDT - Mon, Jun 12th 2017 |
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Hi Edoapra,
Thanks for your quick reply.
I have tried this fragment guess strategy before and have just tried again to be sure. However, this process as implemented via the vectors input fragment frag1.mo frag2.mo... command only provides the algorithm with a guess. It does not continue to hold constant the spin conditions (magnitude or orientation) for a given fragment, it will use these as a starting point for a new calculation that uses a whole system multiplicity/nopen value.
As a result, I get the exact same energy, charge, and spin values for calculations that are run with and without the use of fragments.
Are there any other ways to fix the spin and its orientation for specific atoms?
Thank you,
Will
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