Re: BSSE calculation ( No.1 ) 
 Date: 2024/07/11 23:25
 Name: T. Ozaki
 Hi,
Once you decide to employ the DFTD method, all the calculations should be consistently performed with the DFTD method to main the approximation.
Step 1: The counterpoise correction energies can be estimated with the optimized structure of the entire system AB. The oneshot total energy calculations are performed for the real A + ghost B system and the ghost A + real B system to estimate the correction energies.
Step 2: If you want to include the relaxation effect of the isolated A and isolated B systems, you can perform the geometry optimizations for both the systems independently without introducing the ghost atoms. The counterpoise correction energies borrowed from the calculations of the step 1 are added to the sum of total energies for the isolated systems.
Regards,
TO

Re: BSSE calculation ( No.2 ) 
 Date: 2024/07/16 16:59
 Name: Amina <aminacharef60@gmail.com>
 Dear Professor Ozaki,
Thank you very much for your detailed explanation. I really appreciate it.
Best regards, Amina.

