Transition dipole moment between excited states.

[Gaurab Ganguly]

Dear all,

I am trying to calculate TDM between two excited states. The part of my input is following: 

 {multi;
        frozen,   0, 0, 0, 0,0,0,0,0;
        closed,  23,19,19,14,4,3,3,1;
        occ,     25,19,19,15,7,5,5,2;
        wf,      nelec = 188, sym = 1, spin = 0, charge = 0;
        state, 2; weight, 0, 1;
        wf,      nelec = 188, sym = 2, spin = 0, charge = 0;
        state,10;
        wf,      nelec = 188, sym = 3, spin = 0, charge = 0;
        state,10;
        TRAN,DMX,DMY,DMZ;}

In the output the program prints the transition values with the ground state:

<1.1|DMX|1.2>  

<1.1|DMX|2.2>

 <1.1|DMX|3.2>

...

<1.1|DMX|10.2>

and 

<1.1|DMY|1.2>  

<1.1|DMY|2.2>

<1.1|DMY|3.2>

...

<1.1|DMY|10.2>

However, I wish to get transition values with respect to the first excited-state of symmetry 1. Meaning these values:

<2.1|DMX|1.2>  

<2.1|DMX|2.2>

<2.1|DMX|3.2>

...

<2.1|DMX|10.2>

Can any one tell me how to get these values.

thanks in advance.

Gaurab

[Hans-Joachim Werner]

Please see
https://www.molpro.net/manual/doku.php?id=the_mcscf_program_multi#print_options

section "Matrix elements over one-electron operators“
Note that zero transition moments are not printed.

Best wishes
Joachim Werner

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[Gaurab Ganguly]

Dear Prof Werner,

Many thanks. It worked!

regards,

Gaurab