Dalton forum

Hello! I want to calculate zero field splitting using DFT, but could not specify the spin multiplicity. Hence, considering singlet geometry as default the job ends up giving nothing (as singlet doesn't have zfs). For wave function calculations like MCSCF, CI; the keyword spin multiplicity is incorpo...

Is it possible to get the transition moment of each triplet sub-levels (with that I could get the rate constant) in dalton. If yes, any help with the corresponding keywords is appreciated.
Thank you.

Hello! I'm doing a phosphorescence calculation. The dal file is **DALTON INPUT .RUN RESPONS **WAVE FUNCTIONS .DFT B3LYP **RESPONSE *QUADRATIC .PRINT 11 .ECPHOSPHORESENCE .ROOTS 3 **END OF DALTON INPUT It gives the properties for a triplet state as a whole and not of its individual components, i.e., ...

Hello!
I have a query -
Is it possible to calculate spin-orbit coupling constant with PCM in dalton?
Thank you.

Many thanks to both Kenneth and Olav for your suggestions.
Thank you.

Hello, I've calculated singlet excited state-excited state transition moment in dalton with the dal file as shown below: *DALTON INPUT .RUN RESPONSE **WAVEFUNCTION .DFT CAMB3LYP **RESPONSE .MAXRM 500 *QUADRATIC .DIPLEN .DOUBLE RESIDUE .ROOTS 3 *END OF DALTON INPUT I'm trying to calculate the same fo...

Dear Taylor
Firstly, sorry for the inconvenience from my part, and secondly thank you very much for your suggestions, I'll try to do so.
Thank you.

Hello! Firstly, I apologize for being too short in my approach. To be a bit elaborate, I'm working on a stacked organic molecule (dimer). I've optimized the structure using gaussian 09, and used its optimized co-ordinate to calculate the phosphorescence lifetime using dalton. I've used cam-b3lyp and...

Hello!
I calculated phosphorescence lifetime using dalton, but it is giving much larger lifetime than what obtained experimentally.
If anyone could provide the formula used for phosphorescence lifetime calculation in dalton, it will be a great help.

Thank you...