Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

By P. Stephens, F. Devlin, C. Chabalowski, M. Frisch. 1994

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

1. Yuri Alexeev
2. Reinier L. C. Akkermans
3. Michael P. Mazanetz
4. N. A. Spenley
5. Osamu Ichihara
6. Struan H. Robertson
7. C. Meier
8. Pedro Borlido

Citations in the corpus

• Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics (2012, background): “An example of how molecular mechanics ‘dispersion’ cancels the overly repulsive nature of intermolecular interactions provided by the popular B3LYP functional has been provided by Acosta-Silva et al. [81].”
• COMPASS III: automated fitting workflows and extension to ionic liquids (2020, background): “tion of two other functionals: the B3LYP hybrid functional [17] and the more recent meta-GGA functional SCAN [18]”
• Orbital-dependent density functionals: Theory and applications (2008, unknown): “Stephens et al. 1994 also used Eq.”