An approximation to frozen natural orbitals through the use of the Hartree–Fock exchange potential
D Feller, ER Davidson - The Journal of Chemical Physics, 1981 - pubs.aip.org
Configuration interaction (CI) is currently one of the most widely used computational
procedures for obtaining high quality molecular wave functions. This popularity stems from
the relaVve simplicity and generality of the CI technique compared to other methods for
overcoming the inherent limitations of the Hartree-Fock (HF) independent particle model.
The primary disadvantage to CI is the rapid increase in the number of configurations as the
size of the one particle basis set increases. A full CI, consisting of all possible configurations …
procedures for obtaining high quality molecular wave functions. This popularity stems from
the relaVve simplicity and generality of the CI technique compared to other methods for
overcoming the inherent limitations of the Hartree-Fock (HF) independent particle model.
The primary disadvantage to CI is the rapid increase in the number of configurations as the
size of the one particle basis set increases. A full CI, consisting of all possible configurations …