Taming semi-empirical methods for PAHs and vibrational spectra

pbqff: Push-Button Quartic Force Fields

(2023) Brent R. Westbrook et al.   Journal of Chemical Theory and Computation

Anharmonic IR absorption spectra of the prototypical interstellar PAHs phenanthrene, pyrene, and pentacene in their neutral and cation states

(2023) Vincent J. Esposito et al.   MOLECULAR PHYSICS

Probing computational methodologies in predicting mid-infrared spectra for large polycyclic aromatic hydrocarbons

(2022) B Kerkeni et al.   MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY

Reparameterized semi-empirical methods for computing anharmonic vibrational frequencies of multiply-bonded hydrocarbons

(2022) Brent R Westbrook et al.   Electronic Structure

F12-TZ-cCR: A Methodology for Faster and Still Highly Accurate Quartic Force Fields

(2021) Alexandria G. Watrous et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The anharmonic quartic force field infrared spectra of five non-linear polycyclic aromatic hydrocarbons: Benz[a]anthracene, chrysene, phenanthrene, pyrene, and triphenylene

(2016) Cameron J. Mackie et al.   JOURNAL OF CHEMICAL PHYSICS

The anharmonic quartic force field infrared spectra of three polycyclic aromatic hydrocarbons: Naphthalene, anthracene, and tetracene

(2015) Cameron J. Mackie et al.   JOURNAL OF CHEMICAL PHYSICS

Semi-Experimental Equilibrium Structure Determinations by Employing B3LYP/SNSD Anharmonic Force Fields: Validation and Application to Semirigid Organic Molecules

(2015) Matteo Piccardo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters

(2012) James J. P. Stewart   JOURNAL OF MOLECULAR MODELING

Accurate Anharmonic Vibrational Frequencies for Uracil: The Performance of Composite Schemes and Hybrid CC/DFT Model

(2011) Cristina Puzzarini et al.   Journal of Chemical Theory and Computation

Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies

(2010) Malgorzata Biczysko et al.   Journal of Chemical Theory and Computation

Interstellar Polycyclic Aromatic Hydrocarbon Molecules

(2008) A.G.G.M. Tielens   Annual Review of Astronomy and Astrophysics