[ADF-LIST]关于磷光寿命计算赛普的一些问题

Erik van Lenthe. vanlenthe在scm.com
星期二2018年9月4日10:20:42

Dear Jinxiao Zhang,

SAOP has similar problems with charge-transfer excitations as other GGA 
functionals.

Best regards,
Erik van Lenthe
SCM
>
> Dear All,
>
> I am modeling phosphorescent lifetime on a pure organic charge 
> transfer π-π stacking systems (132 atoms) with SAOP XC functional via 
> a relativistic (ZORA) spin-orbit coupling TDDFT calculation. I can 
> attain the phosphorescent lifetime and the energies of the singlet & 
> triplet excited states (S_1 …S_n  & T_1 …T_n ) from the output files.**
>
> ADF2017 manual describes that “SAOP forms are density functionals 
> specifically designed to get the correct asymptotic behavior. This 
> yields much better energies for the highest occupied molecular orbital 
> (HOMO) and better excitation energies in a calculation of response 
> properties (Time Dependent DFT).” (page 65).**
>
> A reviewer asked me some questions as follows:**
>
> Does SAOP functional can give reliable excited energies and 
> phosphorescent lifetime for a charge transfer systems? Are there any 
> supporting references which you can provide?**
>
> Thanks in advance.**
>
> Best regards,
>
> Jinxiao Zhang
>
>
>
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