Abstract
By using the corresponding orbital transformation a quantitative criterion is found for the MOs that can be kept fixed during calculations using a perturbative SCF procedure. Results obtained keeping fixed a subset of molecular orbitals are quantitatively in agreement with those obtained by using the canonical SCF procedure but with a considerable saving of computer time in the SCF step.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have