Iterative active-space selection for vibrational configuration interaction calculations using a reduced-coupling VSCF basis
(2008)
Journal Article
Scribano, Y., & Benoit, D. M. (2008). Iterative active-space selection for vibrational configuration interaction calculations using a reduced-coupling VSCF basis. Chemical Physics Letters, 458(4-6), 384-387. https://doi.org/10.1016/j.cplett.2008.05.001
We adapt a variation-perturbation method to perform vibrational configuration interaction (VCI) calculations on large molecular systems. Starting from a self-consistent vibrational wave function, we use the vibrational configuration interaction with... Read More about Iterative active-space selection for vibrational configuration interaction calculations using a reduced-coupling VSCF basis.