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
.SPINORBIT
**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): Xpolarization 18.276 Transition moment : 1.242E03
Length gauge / effective charge spinorbit integrals:
Partial rates (ECSO): Xpolarization 1.89517E+05 Transition moment : 0.127
Length gauge:
Partial rates (H_SO): Ypolarization 0.11921 Transition moment : 1.003E04
Length gauge / effective charge spinorbit integrals:
Partial rates (ECSO): Ypolarization 1384.1 Transition moment : 1.081E02
Length gauge:
Partial rates (H_SO): Zpolarization 1.0274 Transition moment : 2.945E04
Length gauge / effective charge spinorbit integrals:
Partial rates (ECSO): Zpolarization 13064. Transition moment : 3.321E02
Phosphorescence  length gauge:
Oscillator strength (/2PI) (H_SO) 1.428294E08
Dipole strength [a.u.] (H_SO) 1.640156E06
Dipole strength E40 [esu**2 cm**2] 1.059619E01
Total transition rate (H_SO) 6.474326E+00 s1
Total phosphorescence lifetime (H_SO) 1.544562E01 s
Phosphorescence  length gauge / effective charge spinorbit integrals:
Oscillator strength (/2PI) (ECSO) 1.499885E04
Dipole strength [a.u.] (ECSO) 1.722366E02
Dipole strength E40 [esu**2 cm**2] 1.112730E+03
Total transition rate (ECSO) 6.798842E+04 s1
Total phosphorescence lifetime (ECSO) 1.470839E05 s
How to calculate phosphorescence

 Posts: 253
 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
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
Best regards,
Kenneth
Who is online
Users browsing this forum: No registered users and 10 guests