CCL: Chemistry
- From: "bella A" <aloysius.bella#%#gmail.com>
- Subject: CCL: Chemistry
- Date: Fri, 21 Jan 2011 07:18:23 -0500
Sent to CCL by: "bella A" [aloysius.bella%a%gmail.com]
Hello,
I am a beginner to computational chemistry. In TDDFT calculations, the output
screen shows the below type of data. my question is,
From this how to find out which is which type of transition
(i.e pi to pi* or n to pi* transitions etc).
what is f value? what does it mean?
How to interpret this data.Kindly answer anyone.
lot of thanks in advance.
Excitation energies and oscillator strengths:
Excited State 1: Singlet-A" 2.3889 eV 519.00 nm f=0.0000
<S**2>=0.000
20 -> 21 0.70736
Excited State 2: Singlet-A" 5.2913 eV 234.32 nm f=0.0658
<S**2>=0.000
20 -> 22 0.70039
Excited State 3: Singlet-A' 5.4509 eV 227.46 nm f=0.1919
<S**2>=0.000
19 -> 21 0.67529
20 -> 23 -0.16647
Excited State 4: Singlet-A' 6.0392 eV 205.30 nm f=0.0056
<S**2>=0.000
18 -> 21 0.70346
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -515.886026542
Copying the excited state density for this state as the 1-particle RhoCI
density.
Excited State 5: Singlet-A" 6.2394 eV 198.71 nm f=0.0450
<S**2>=0.000
20 -> 24 0.67261
20 -> 26 0.13843
20 -> 27 -0.12877
Excited State 6: Singlet-A' 6.2572 eV 198.15 nm f=0.0695
<S**2>=0.000
19 -> 21 0.16021
20 -> 23 0.68481
Excited State 7: Singlet-A" 6.3040 eV 196.68 nm f=0.0009
<S**2>=0.000
20 -> 24 -0.16851
20 -> 25 0.30226
20 -> 26 0.59888
20 -> 27 -0.12727
Excited State 8: Singlet-A" 6.3992 eV 193.75 nm f=0.0008
<S**2>=0.000
20 -> 25 0.62984
20 -> 26 -0.29793
Excited State 9: Singlet-A" 6.7285 eV 184.27 nm f=0.0016
<S**2>=0.000
20 -> 26 0.16944
20 -> 27 0.67559
Excited State 10: Singlet-A' 6.8632 eV 180.65 nm f=0.0778
<S**2>=0.000
20 -> 28 0.70048
A. Bella
aloysius.bella(!)gmail.com