Search found 9 matches
- 31 Mar 2017, 13:49
- Forum: Running Dalton
- Topic: Problem in calculation of zfs using density functional theory
- Replies: 0
- Views: 11178
Problem in calculation of zfs using density functional theory
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...
- 28 Mar 2017, 07:24
- Forum: Running Dalton
- Topic: Print rate constant for each triplet sublevel
- Replies: 1
- Views: 2858
Re: Print rate constant for each triplet sublevel
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.
Thank you.
- 25 Mar 2017, 12:43
- Forum: Running Dalton
- Topic: Print rate constant for each triplet sublevel
- Replies: 1
- Views: 2858
Print rate constant for each triplet sublevel
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., ...
- 30 Aug 2016, 11:49
- Forum: Running Dalton
- Topic: Calculation of spin-orbit coupling constant with PCM
- Replies: 0
- Views: 12102
Calculation of spin-orbit coupling constant with PCM
Hello!
I have a query -
Is it possible to calculate spin-orbit coupling constant with PCM in dalton?
Thank you.
I have a query -
Is it possible to calculate spin-orbit coupling constant with PCM in dalton?
Thank you.
- 18 Aug 2016, 12:09
- Forum: Running Dalton
- Topic: Calcualation of triplet excited-excited transition moment.
- Replies: 6
- Views: 9693
Re: Calcualation of triplet excited-excited transition momen
Many thanks to both Kenneth and Olav for your suggestions.
Thank you.
Thank you.
- 10 Aug 2016, 09:32
- Forum: Running Dalton
- Topic: Calcualation of triplet excited-excited transition moment.
- Replies: 6
- Views: 9693
Calcualation of triplet excited-excited transition moment.
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...
- 01 May 2016, 07:24
- Forum: Running Dalton
- Topic: Phosphorescence lifetime formula used in dalton.
- Replies: 9
- Views: 13086
Re: Phosphorescence lifetime formula used in dalton.
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.
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.
- 01 May 2016, 06:30
- Forum: Running Dalton
- Topic: Phosphorescence lifetime formula used in dalton.
- Replies: 9
- Views: 13086
Re: Phosphorescence lifetime formula used in dalton.
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...
- 28 Apr 2016, 20:20
- Forum: Running Dalton
- Topic: Phosphorescence lifetime formula used in dalton.
- Replies: 9
- Views: 13086
Phosphorescence lifetime formula used in dalton.
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...
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...