[molpro-user] Non-adiabatic coupling matrix

[S4C6Ar Chung]

Dear Molpro developers,

  I performed non-adiabatic coupling matrix calculations for transition
probability. However, I am not clear about the notation in Molpro output and
manual.

  E.g. if we use the following keyword CPMCSCF,NACM,*1.1,2.1*,record=5100.1;


  A header for NACM in the output is: *SA-MC NACME FOR STATES 2.1 - 1.1.*

  *Does it mean <phi 2.1|dR| phi 1.1>? Or **<phi 1.1|dR| phi 2.1> (based on
the input) **??*

  I appreciated for your kind attention and great help.

Best Wishes,

Oscar
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