iOpenShell » Electronic Structure and Quantum Chemistry » One-particle transition density matrix from NOs of RAS-SF calculation

One-particle transition density matrix from NOs of RAS-SF calculation

Moderators: kadir, krylov, piotr.

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Member
Registered: Apr 2010
Posts: 5
Location: Georgia Tech
Dear all,

I want to calculate transition density between two states in the natural orbitals basis obtain from RAS-SF calculations as it is done in the recent paper.

Is it a simple matrix multiplication of the coefficients in the NO basis of two states: C1† * C2 ?

thanks,
Alexandr.
Administrator
Registered: Sep 2007
Posts: 175
Kinda. We wrote a simple code that computes gamma using 2nd quantization and CI coefficients from the output.
Member
Registered: Mar 2013
Posts: 17
Location: Los Angeles, CA
krylov wrote
Kinda. We wrote a simple code that computes gamma using 2nd quantization and CI coefficients from the output.

Yes i tried by using your logic. I solved it.

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