AMBER Archive (2007)

Subject: AMBER: Energy outputs in TI Approach

From: Ilyas Yildirim (yildirim_at_pas.rochester.edu)
Date: Sat Jun 16 2007 - 00:03:26 CDT

Dear All,

When we use TI Approach, are the energies in the output files (Etot,
EPtot, EKtot) the Hybrid energies or something else? (The Hamiltonian of
hybrid system is
  H = f(1)*H0 + f(2)*H1
where H0 and H1 are the initial and final states, and f(1) and f(2) are
the mixing functions).

Thanks. 

-- 
  Ilyas Yildirim
  ---------------------------------------------------------------
  - Department of Chemistry      -				-
  - University of Rochester      -				-
  - Hutchison Hall, # B10        -				-
  - Rochester, NY 14627-0216     - Ph.:(585) 275 67 66 (Office)	-
  - http://www.pas.rochester.edu/~yildirim/			-
  ---------------------------------------------------------------

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