Calculation of fundamental frequencies for small polyatomic molecules: a comparison between correlation consistent and atomic natural orbital basis sets

Gaussian basis sets for molecular applications

(2012) J. Grant Hill   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Accurate and efficient calculation of excited vibrational states from quartic potential energy surfaces

(2012) John L. Davisson et al.   MOLECULAR PHYSICS

Infrared Spectrum of the Propargyl Peroxyl Radical, HC≡C—CH2OO X̃2A′′†

(2009) Evan B. Jochnowitz et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantitative analysis of Fermi resonances by harmonic derivatives of perturbation theory corrections

(2009) Devin Matthews et al.   MOLECULAR PHYSICS

Approximate treatment of higher excitations in coupled-cluster theory. II. Extension to general single-determinant reference functions and improved approaches for the canonical Hartree–Fock case

(2008) Mihály Kállay et al.   JOURNAL OF CHEMICAL PHYSICS

Gas-phase infrared spectrum of methyl nitrate

(2008) John F. Stanton et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

Vibrational Spectroscopy of Nitroalkane Chains Using Electron Autodetachment and Ar Predissociation

(2008) Holger Schneider et al.   JOURNAL OF PHYSICAL CHEMISTRY A