Search found 9 matches

by lopa
31 Mar 2017, 13:49
Forum: Running Dalton
Topic: Problem in calculation of zfs using density functional theory
Replies: 0
Views: 3906

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...
by lopa
28 Mar 2017, 07:24
Forum: Running Dalton
Topic: Print rate constant for each triplet sublevel
Replies: 1
Views: 1877

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.
by lopa
25 Mar 2017, 12:43
Forum: Running Dalton
Topic: Print rate constant for each triplet sublevel
Replies: 1
Views: 1877

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., ...
by lopa
30 Aug 2016, 11:49
Forum: Running Dalton
Topic: Calculation of spin-orbit coupling constant with PCM
Replies: 0
Views: 5163

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.
by lopa
18 Aug 2016, 12:09
Forum: Running Dalton
Topic: Calcualation of triplet excited-excited transition moment.
Replies: 6
Views: 7298

Re: Calcualation of triplet excited-excited transition momen

Many thanks to both Kenneth and Olav for your suggestions.
Thank you.
by lopa
10 Aug 2016, 09:32
Forum: Running Dalton
Topic: Calcualation of triplet excited-excited transition moment.
Replies: 6
Views: 7298

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...
by lopa
01 May 2016, 07:24
Forum: Running Dalton
Topic: Phosphorescence lifetime formula used in dalton.
Replies: 9
Views: 10189

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.
by lopa
01 May 2016, 06:30
Forum: Running Dalton
Topic: Phosphorescence lifetime formula used in dalton.
Replies: 9
Views: 10189

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...
by lopa
28 Apr 2016, 20:20
Forum: Running Dalton
Topic: Phosphorescence lifetime formula used in dalton.
Replies: 9
Views: 10189

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...