Meaning of nbf ao .ne. nmo output during CDFT run?

Clicked A Few Times

10:47:43 AM PDT - Fri, Nov 1st 2019
Hi I am new to NWchem and am trying to do some constrained DFT and am curious as to what the meaning of nbf_ao .ne. nmo is in the output file? thanks, Jason

Forum Vet

11:54:39 AM PST - Tue, Nov 5th 2019
nbf_ao Total number of Atomic Orbital basis functions nmo Number of Molecular Orbitals The two numbers differ when linear dependence is present. nbf_ao - nmo = number of linear dependencies. Details in 3.4.5 "Orthogonalization of the Basis" in Szabo Ostlund "Modern Quantum Chemistry" https://books.google.com/books?id=KQ3DAgAAQBAJ&newbks=1&newbks_redir=0&lpg=PA1...