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

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

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

On the coupling strength in potential energy surfaces for vibrational calculations

(2009) Peter Seidler et al.   CHEMICAL PHYSICS LETTERS

Fast degenerate correlation-corrected vibrational self-consistent field calculations of the vibrational spectrum of 4-mercaptopyridine

(2009) Inga Respondek et al.   JOURNAL OF CHEMICAL PHYSICS

Toward black-box-type full- and reduced-dimensional variational (ro)vibrational computations

(2009) Edit Mátyus et al.   JOURNAL OF CHEMICAL PHYSICS

New assignments in the torsional spectrum of

(2009) D. Lauvergnat et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

High torsional vibrational energies of H2O2 and CH3OH studied by MULTIMODE with a large amplitude motion coupled to two effective contraction schemes

(2009) Stuart Carter et al.   MOLECULAR PHYSICS

Exact and constrained kinetic energy operators for polyatomic molecules: The polyspherical approach

(2009) Fabien Gatti et al.   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

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

Influence of kinetic coupling in rectilinear coordinates on the vibrational spectrum of fluoroform

(2008) Patrick Cassam-Chenaï et al.   CHEMICAL PHYSICS LETTERS

Iterative active-space selection for vibrational configuration interaction calculations using a reduced-coupling VSCF basis

(2008) Yohann Scribano et al.   CHEMICAL PHYSICS LETTERS

Fast vibrational calculation of anharmonic OH-stretch frequencies for two low-energy noradrenaline conformers

(2008) David M. Benoit   JOURNAL OF CHEMICAL PHYSICS

Predicting accurate vibrational frequencies for highly anharmonic systems

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

Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface

(2008) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Towards fast computations of correlated vibrational wave functions: Vibrational coupled cluster response excitation energies at the two-mode coupling level

(2008) Peter Seidler et al.   JOURNAL OF CHEMICAL PHYSICS

Variational quantum approaches for computing vibrational energies of polyatomic molecules

(2008) Joel M Bowman et al.   MOLECULAR PHYSICS

Vibrational quasi-degenerate perturbation theory: applications to fermi resonance in CO2, H2CO, and C6H6

(2008) Kiyoshi Yagi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS