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Interface with Psi

4 years 1 month ago #860 by Edums
Interface with Psi was created by Edums
I am interested in combining the SCF computations in Orca or Psi with the reduced cost ADC(2) calculations in MRCC, but it does not show up as one of the methods available in the Orca or Psi4 manuals.
My main goal at the moment is to include background charges in the SCF wavefunction, and use this wf in MRCC. Is there any way to interface Psi4, or any of the other codes currently interfaced with MRCC, to compute reduced cost ADC(2) in MRCC? Thanks!

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  • kallay
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  • Mihaly Kallay
4 years 1 month ago #862 by kallay
Replied by kallay on topic Interface with Psi
That does not work. The Orca and Psi interfaces only work for high-order coupled-cluster methods.

Best regards,
Mihaly Kallay
The following user(s) said Thank You: Edums

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