The hierarchical expansion of the kinetic energy operator in curvilinear coordinates extended to the vibrational configuration interaction method

Convergence of vibrational angular momentum terms within the Watson Hamiltonian

(2011) Michael Neff et al.   JOURNAL OF CHEMICAL PHYSICS

Hierarchical expansion of the kinetic energy operator in curvilinear coordinates for the vibrational self-consistent field method

(2011) D. Strobusch et al.   JOURNAL OF CHEMICAL PHYSICS

VSCF in internal coordinates and the calculation of anharmonic torsional mode transitions

(2010) Iyad Suwan et al.   CHEMICAL PHYSICS

Towards automated multi-dimensional quantum dynamical investigations of double-minimum potentials: Principles and example applications

(2010) Jan Sielk et al.   CHEMICAL PHYSICS

Vibrational multiconfiguration self-consistent field theory: Implementation and test calculations

(2010) Sandra Heislbetz et al.   JOURNAL OF CHEMICAL PHYSICS

Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis

(2010) Yohann Scribano et al.   JOURNAL OF CHEMICAL PHYSICS

The impact of approximate VSCF schemes and curvilinear coordinates on the anharmonic vibrational frequencies of formamide and thioformamide

(2008) M. Bounouar et al.   CHEMICAL PHYSICS

On the number of significant mode-mode anharmonic couplings in vibrational calculations: Correlation-corrected vibrational self-consistent field treatment of di-, tri-, and tetrapeptides

(2008) Liat Pele et al.   JOURNAL OF CHEMICAL PHYSICS

Predicting accurate vibrational frequencies for highly anharmonic systems

(2008) Bosiljka Njegic et al.   JOURNAL OF CHEMICAL PHYSICS

Variational quantum approaches for computing vibrational energies of polyatomic molecules

(2008) Joel M Bowman et al.   MOLECULAR PHYSICS