All Outputs (62)

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.

Efficient correlation-corrected vibrational self-consistent field computation of OH-stretch frequencies using a low-scaling algorithm (2006)
Journal Article
Benoit, D. M. (2006). Efficient correlation-corrected vibrational self-consistent field computation of OH-stretch frequencies using a low-scaling algorithm. The Journal of chemical physics, 125(24), Article 244110. https://doi.org/10.1063/1.2423006

The authors present a new computational scheme to perform accurate and fast direct correlation-corrected vibrational self-consistent field (CC-VSCF) computations for a selected number of vibrational modes, which is aimed at predicting a few vibration... Read More about Efficient correlation-corrected vibrational self-consistent field computation of OH-stretch frequencies using a low-scaling algorithm.