Added Notebook Example for psikit #psi4 #RDKit

Some days ago. I updated psikit, added new function, SAPT. The method can calculate inter-intra molecular interaction with psi4. Psikit can call the method very easily. And I added sample notebook in the repository. Following codes are very simple example of SATP for water dimer and FSAPT for phenol dimer. SAPT for water dimer. F-SAPTContinue reading “Added Notebook Example for psikit #psi4 #RDKit”