How to calculate phosphorescence

Find answers or ask questions regarding Dalton calculations.
Please upload an output file showing the problem, if applicable.
(It is not necessary to upload input files, they can be found in the output file.)

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iamcmliu
Posts: 1
Joined: 08 Feb 2018, 09:20
First name(s): Liu
Middle name(s): Chang
Last name(s): Mei
Affiliation: postgraduate
Country: China

How to calculate phosphorescence

Post by iamcmliu » 17 Mar 2018, 04:22

I'm doing the theoretical emission of excited state T1 of Pt complex. The .out file presented a phosphorescence transition. How to change the keywords if I want to get more transitions. The following is .dal file
**DALTON INPUT
.DIRECT
.PARALLEL
.RUN RESPONSE
**INTEGRALS
.SPIN-ORBIT
**WAVE FUNCTIONS
.DFT
B3LYP
*SCF INPUT
**RESPONS
*QUADRATIC
.ECPHOS
.PHOSPHORESCENCE
.PRINT
10
.ROOTS
1
**END OF INPUT
In addition, Why there are three Oscillator strengths behind the transitionenergy in .out file? What do these oscillator strengths represent?
Transition energy: 2.233 eV
or 555.152 nm

Length gauge:
Partial rates (H_SO): X-polarization 18.276 Transition moment : 1.242E-03
Length gauge / effective charge spin-orbit integrals:
Partial rates (ECSO): X-polarization 1.89517E+05 Transition moment : 0.127
Length gauge:
Partial rates (H_SO): Y-polarization 0.11921 Transition moment : 1.003E-04
Length gauge / effective charge spin-orbit integrals:
Partial rates (ECSO): Y-polarization 1384.1 Transition moment : 1.081E-02
Length gauge:
Partial rates (H_SO): Z-polarization 1.0274 Transition moment : 2.945E-04
Length gauge / effective charge spin-orbit integrals:
Partial rates (ECSO): Z-polarization 13064. Transition moment : 3.321E-02

Phosphorescence - length gauge:
Oscillator strength (/2PI) (H_SO) 1.428294E-08
Dipole strength [a.u.] (H_SO) 1.640156E-06
Dipole strength E-40 [esu**2 cm**2] 1.059619E-01
Total transition rate (H_SO) 6.474326E+00 s-1
Total phosphorescence lifetime (H_SO) 1.544562E-01 s

Phosphorescence - length gauge / effective charge spin-orbit integrals:
Oscillator strength (/2PI) (ECSO) 1.499885E-04
Dipole strength [a.u.] (ECSO) 1.722366E-02
Dipole strength E-40 [esu**2 cm**2] 1.112730E+03
Total transition rate (ECSO) 6.798842E+04 s-1
Total phosphorescence lifetime (ECSO) 1.470839E-05 s

kennethruud
Posts: 243
Joined: 27 Aug 2013, 16:42
First name(s): Kenneth
Last name(s): Ruud
Affiliation: UiT The Arctic University of Norway
Country: Norway

Re: How to calculate phosphorescence

Post by kennethruud » 17 Mar 2018, 14:19

Increase .ROOTS to the number of excited states you want to calculate. The three components printed correspond to the three components of the electric dipole operator. Normally, you would be interested in the isotropic average of these components, and this is also printed in the output.


Best regards,

Kenneth

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