CCL: Chemistry
- From: "Jim Kress"
<ccl_nospam===kressworks.com>
- Subject: CCL: Chemistry
- Date: Fri, 21 Jan 2011 09:52:09 -0500
Sent to CCL by: "Jim Kress" [ccl_nospam---kressworks.com]
If you use NBO on your system, it will automatically classify all the
orbitals with respect to their sigma, pi, n - bonding and antibonding (*)
characteristics. Then you will automatically be able to find the
information you desire, since you have the orbital numbers.
http://www.chem.wisc.edu/~nbo5/
Jim
> -----Original Message-----
> From: owner-chemistry+ccl_nospam==kressworks.com * ccl.net [mailto:owner-
> chemistry+ccl_nospam==kressworks.com * ccl.net] On Behalf Of bella A
> aloysius.bella=-=gmail.com
> Sent: Friday, January 21, 2011 7:18 AM
> To: Kress, Jim
> Subject: CCL: Chemistry
>
>
> 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> To recover the email address of the author
of the message, please
> change>