[molpro-user] g and h vectors in conical intersection calculation

임정식 jungsik-lim at kaist.ac.kr
Tue Mar 9 11:51:43 GMT 2010

I have recently optimized the CI geometry in MOLPRO programs.

I want to check the g (gradient difference) and h (interstate coupling)
vectors in output, but I can’t.

Somewhat confusing words prevent me understand the meaning of output.

Please comment the way to find out the g and h vectors in following values.


  Gradient Difference

  Derivative Coupling before scaling

  Derivative Coupling after scaling

  Gradient inside Branching Plane

  Gradient inside Intersection Space





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