Accurate ab initio determination of the adiabatic potential energy function and the Born–Oppenheimer breakdown corrections for the electronic ground state of LiH isotopologues

Rotational and vibrational energy levels of methane calculated from a new potential energy surface

(2010) Andrei V. Nikitin et al.   CHEMICAL PHYSICS LETTERS

Variational configuration interaction methods and comparison with perturbation theory

(2010) J. A. Pople et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Calculated rotational and vibrational g factors of LiH X 1Σ+ and evaluation of parameters in radial functions from rotational and vibration-rotational spectra

(2010) S. P. A. Sauer et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

First-order nonadiabatic couplings from time-dependent hybrid density functional response theory: Consistent formalism, implementation, and performance

(2010) Robert Send et al.   JOURNAL OF CHEMICAL PHYSICS

Rovibrational levels of HD

(2010) Krzysztof Pachucki et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg

(2010) Brian P. Prascher et al.   THEORETICAL CHEMISTRY ACCOUNTS

Nonadiabatic corrections to rovibrational levels of H2

(2009) Krzysztof Pachucki et al.   JOURNAL OF CHEMICAL PHYSICS

Analytic evaluation of the nonadiabatic coupling vector between excited states using equation-of-motion coupled-cluster theory

(2009) Attila Tajti et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical Determination of the Dissociation Energy of Molecular Hydrogen

(2009) Konrad Piszczatowski et al.   Journal of Chemical Theory and Computation

Formalism of the displaced squeezed Fock states for variational calculations of highly excited ro-vibrational levels: Diatomic molecules

(2008) M. Rey et al.   PHYSICAL REVIEW A