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ExoMol / dvr3d

Codes for calculating the rovibrational spectra of triatomic molecules
GNU General Public License v3.0
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Question about overlap integrals #2

Open aoleynichenko opened 3 years ago

aoleynichenko commented 3 years ago

Dear dvr3d developers,

please, could you clarify. Is it possible to solve vibrational problem for two electronic states and then calculate overlap integrals between vibrational wavefunctions corresponding to these different electronic states? (I need to calculate Frank-Condon factors for a triatomic molecule of an HCN-type, potentials are already calculated at the Fock space coupled cluster level) Thank you very much in advance!!

Sincerely yours, Alexander Oleynichenko

aoleynichenko commented 3 years ago

P.S. And I also wonder to know if it is possible to solve vibrational problem for the X-O-CH3 type 6-atomic molecules using the TROVE software? Regards, Alexander

Trovemaster commented 3 years ago

Dear Alexander,

Apologies for the the late reply. I am just getting back from holidays. Let me talk to the Jonathan Tennyson and Emil Zak regarding computing franck-condon overlaps between electronic states using DVR3D. As far as I know this is possible in principle. This feature was developed and reported in this paper J. Chem. Phys. 147, 094305 (2017); https://doi.org/10.1063/1.4986943

Since recently this is also possible with TROVE. I can send your instructions provided you know how to implement your potential into TROVE and also can compile it (we could help you with this as well).

Regarding an X-O-CH3 type 6-atomic molecule with TROVE, in principle yes, but this will require implementing this system into TROVE and therefore would take time (~1 year). We can discuss, if you are interested.

Cheers, Sergey

Sergey Yurchenko | Professor of Physics |

Department of Physics & Astronomy | University College London Gower Street | London WC1E 6BT, UK

Office: Wilkins 226 Tel: +(44) 020 3108 1517 Email: s.yurchenko@ucl.ac.uk

emiljzak commented 3 years ago

Dear Alexander,

Yes, the overlap integrals can be calculated between DVR3D's vibrational wavefunctions belonging to different electronic states. Identical quadratures must be used in the vibrational wavefunctions calculations for both electronic states. I'm attaching a few utility routines. Readme.txt gives a brief explanation what each program does - overlap integrals calculations are on the list.

dvr3duv.zip

Best wishes, Emil