Next: 22.4.15 Saving the density Up: 22.4 Options Previous: 22.4.13 One electron properties

22.4.14 Transition moment calculations

TRANS,readc1,readc2,oper$_1$,oper$_2$,oper$_3$,...;

Instead of performing an energy calculation, only calculate transition matrix elements between wavefunctions saved on records readc1 and readc2. See section 4.13 for a list of available operators and their corresponding keywords. If no operator names are specified, the dipole transition moments are calculated.


molpro@molpro.net
Feb 26, 2003