Kazi Mahmudur Rahman

3 Questions 3 Answers 0 Followers

Questions related from Kazi Mahmudur Rahman

How to Calculate ∆Est values of TADF materials?

Can anyone share the detailed steps of calculating the energy difference between S1 and T1 states of a molecule in gaussian 16 software?

06 February 2024 4,091 0 View

Is there any problem if we get a double bond in benzene fragment after geometry optimization in gaussian LOG file?

I optimized the geometry of a carbene metal amide having gold as the bridge between carbene and amide ligand using DFT in Gaussian 16. I used APFD functional with mixed basis set (SVP for C N H O...

16 January 2024 5,241 1 View

T1 optimization using gaussian 16w

I am trying to calculate reorganization energy for rISC between T1 and S1. In order to perform T1 optimization in gaussian 16w do I use ground state method or TD-SCF?

01 January 1970 8,544 4 View