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...


Forum >> NWChem's corner >> General Topics