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by baharehbamdad
24 Oct 2016, 16:11
Forum: Running Dalton
Topic: Primary orbitals are deleted during canonical orthonormaliza
Replies: 0
Views: 13092

Primary orbitals are deleted during canonical orthonormaliza

Dear DALTON people, I need to do some DF-SAPT(DFT) calculation using SAPT+DALTON. I do not have any problem when I have just a benzene molecule as the first monomer and a water molecule as the second one. But, the difficulty is raised when I enlarge the benzene system in two. the clue that I could o...