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Escf and Egrad
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Obtaining the MO integrals (four-index transformation data)
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Topic: Obtaining the MO integrals (four-index transformation data) (Read 7354 times)
rubcaspac60
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Obtaining the MO integrals (four-index transformation data)
«
on:
February 03, 2015, 11:03:59 AM »
Good day,
I am a newbi in this program and I am looking to obtian the integrals of selected MO.
Specifically, I am looking for the KS-orbital integrals, is there a module which can give them to me?, and how are the indexed?
Thank you very much.
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christof.haettig
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Re: Obtaining the MO integrals (four-index transformation data)
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Reply #1 on:
October 01, 2015, 10:54:00 AM »
For this information you need a developer license.
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TURBOMOLE Users Forum
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TURBOMOLE Modules
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Escf and Egrad
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Obtaining the MO integrals (four-index transformation data)