Transition dipole matrix for MRCI

[Timothe Melin]

Dear Molpro users, 

I am interested to print out the transition dipole matrix at MRCI level. I tried out this: {ci;trans,3010.1,3040.1,dmz} but the inly thing I got from that was this message: Ket wavefunction restored from record 3040.1 to file 8

 Bra wavefunction restored from record 3010.1 to file 7

I was wondeing if anyone knew how could I print the full matrix to be used for further anaylsis.

Best,

Timothe

[Peterson, Kirk]

Dear Timothe,

 

if nothing is printed it generally means the values are exactly zero.  Do you know approximately what they should be perhaps based on a preceding MCSCF calculation?  Note you don't need to specify dmz since the dipole matrix elements will be printed by default.

 

best,

 

-Kirk

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[Timothe Melin]

Dear Kirk, 

Thank you for your quick answer. 

I do have the results for MCSCF but not the full matrix. Does molpro only print out the non zero matrix element.

For MRCI, I can not even see the non zero matrix element (like for MCSCF), I can only see the dipole moment for a specific state and symmetry.

Best,

[Peterson, Kirk]

Dear Timothe,

 

I'm sure you can print out the full matrix using matrop.  Not sure why your MRCI elements aren't showing up.  Can you post a full output?

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[Timothe Melin]

Dear Kirk, 

I will look into matrop. In the mean time here the output using Molpro2015.

[Jacky LIEVIN]

Dear Timothe,

The allowed electric dipole transitions are A1 -> B1 and B2 -> A2 for operator DMX and A1 -> B2 and B1 -> A2 for operator DMY, as printed by the MCSCF program.

At MRCI level, you should thus use:

{ci;trans,3010.1,3020,dmx}

{ci;trans,3030.1,3040,dmx}

{ci;trans,3010.1,3030,dmy}

{ci;trans,3020.1,3040,dmy}

Best,

Jacky

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<ErS.mrci_print_test.out>

[Peterson, Kirk]

Dear Timothe,

 

I ran your input in the current version of Molpro, which indicated to me that you needed a few more states in symmetry 4 in order to get the right degeneracies with your states from symmetry 1 (i.e., make sure you include all the degenerate pairs).  Once I did that, multi indicates there are no non-zero transition matrix elements between states in symmetries 1 and 4.  Please see the attached output.

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[Timothe Melin]

Dear Jacky, 

Thank you for your answer, indeed I can see now that there is no transition along the Z direction. I run the calculation with what you suggested and I could see the non-zero values.

Thank you very much

[Timothe Melin]

Dear Kirk, 

I only have access to Molpro15 for now and initially, I chose this job because I know it was working, but from your run it looks like that I needded more states to be able to see all the transitions. 

I can only assume that Molpro only print the non-zero matrix element, which will be okay, I will just need to fill with zero for the rest of the element. 

Thank you for taking the time to look at the job.

[Hans-Joachim Werner]

It prints only non-zero values.
Best regards
Joachim

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[Jacky LIEVIN]

Dear Thimothe,

I should also have pointed out that transitions are also allowed along Z, but only between states of the same spatial symmetry. In this case the transition matrix elements are printed by the CI program, as you can see in the first CI calculations, where you calculate 3 states of symmetry 1.

These transitions can also be calculated with: ci;trans,3010,3010,dmz

Best,

Jacky

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[Timothe Melin]

Hi Joachim, 

Thank you, that is what I thought.

Best,