Primary orbitals are deleted during canonical orthonormaliza

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Posts: 1
Joined: 28 Jan 2016, 15:42
First name(s): Bahareh
Last name(s): Bamdad
Affiliation: PhD student
Country: Iran, Islamic Republic of

Primary orbitals are deleted during canonical orthonormaliza

Post by baharehbamdad » 24 Oct 2016, 16:11

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 obtain from the output file is as the following:
@ Primary orbitals are deleted during canonical orthonormalization
@ because of detected numerical linear dependence.
@ Eigenvalue threshold for num. lin. dep. = 1.00D-06

@ 1 MO components are deleted in symmetry 1
Overlap eigenvalues of the deleted orbitals:

when I change the threshold to 1.00D-08 in .dal files using ".AO DELETE" keyword, I get some "NaN" in the output file. May I have your help?
The attached file is the output.

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