[molpro-user] non-adiabatic coupling matrix elements and difference gradients for sa-mcscf

[liuxj at iccas.ac.cn]

Dear all: 

I get the dgrad for sa-mcscf as follows 

PROGRAM * FORCE (Gradient of the energy)

                                                                           
SA-MC DIFF. GRADIENT FOR STATES 2.1 - 1.1

Atom          dE/dx               dE/dy               dE/dz

  1         0.000000000         0.083385996         0.000000000
  2         0.000000000         0.040906849         0.000000000
  3         0.000000000        -0.124292846         0.000000000

My problem is how to set these matrix elements to 9 variables.
Any advices are welcome. 

thank you in advance 

XJ Liu