I am currently working on heme protein enzymatic system. My main focus in this system is to verify the electron transfer from certain amino acids to catalytic domain. For this, I have to keep the amino acid in charged form and thereby its multiplicity will be different from the multiplicity of rest of the QM zone. If anyone knows any method to define different multiplicity in same QM zone via turbomole or orca, kindly suggest.
Thanks in advance.
I think... there is no such direct method.
Whenever you are considering a system, you separating it won't be meaningful in some sense. So, you have to consider the whole system.
I am not getting....exactly what you want to calculate...If you tell the application or parameters, I may suggest the method...
Thankyou for your kind reply.
I just wanted to know how one can define two different multiplicities for two different atoms/molecules in the same system.
