Dear Molpro developers,<br><br> I performed non-adiabatic coupling matrix calculations for transition probability. However, I am not clear about the notation in Molpro output and manual. <br><br> E.g. if we use the following keyword CPMCSCF,NACM,<b><span style="color: rgb(255, 0, 0);">1.1,2.1</span></b>,record=5100.1; <br>
<br> A header for NACM in the output is: <b style="color: rgb(255, 102, 102);"><span style="color: rgb(255, 0, 0);">SA-MC NACME FOR STATES 2.1 - 1.1</span>.</b><br><br> <b style="color: rgb(255, 0, 0);">Does it mean <phi 2.1|dR| phi 1.1>? Or </b><b style="color: rgb(255, 0, 0);"><phi 1.1|dR| phi 2.1> (based on the input) </b><b style="color: rgb(255, 0, 0);">??</b> <br>
<br> I appreciated for your kind attention and great help.<br><br>Best Wishes,<br><br>Oscar<br>