Diagnostics of molecular orbital quality
We discuss several measures of the quality of a molecular orbital. Each requires only that the orbital be associated with a well-defined Fock operator and is thus applicable to both Hartree-Fock and density functional orbitals. One of the measures, the γ
|Collections||ANU Research Publications|
|Source:||Canadian Journal of Chemistry|
|01_Deng_Diagnostics_of_molecular_2010.pdf||97.05 kB||Adobe PDF||Request a copy|
Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.