A second-order multi-reference perturbation method for molecular vibrations

An improved third order dipole moment surface for methane

(2013) P. Cassam-Chenaï et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

Vibrational self-consistent field calculations for spectroscopy of biological molecules: new algorithmic developments and applications

(2013) Tapta Kanchan Roy et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Selected new developments in vibrational structure theory: potential construction and vibrational wave function calculations

(2012) Ove Christiansen   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Modelization of vibrational spectra beyond the harmonic approximation from an iterative variation–perturbation scheme: the four conformers of the glycolaldehyde

(2012) Philippe Carbonniere et al.   THEORETICAL CHEMISTRY ACCOUNTS

Configuration selection within vibrational multiconfiguration self-consistent field theory: Application to bridged lithium compounds

(2011) Sandra Heislbetz et al.   JOURNAL OF CHEMICAL PHYSICS

Using nonproduct quadrature grids to solve the vibrational Schrödinger equation in 12D

(2011) Gustavo Avila et al.   JOURNAL OF CHEMICAL PHYSICS

The fourth age of quantum chemistry: molecules in motion

(2011) Attila G. Császár et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Studying molecular quantum dynamics with the multiconfiguration time-dependent Hartree method

(2011) Hans-Dieter Meyer   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

Explicitly correlated coupled-cluster theory using cusp conditions. I. Perturbation analysis of coupled-cluster singles and doubles (CCSD-F12)

(2010) Andreas Köhn et al.   JOURNAL OF CHEMICAL PHYSICS

Communications: Accurate and efficient approximations to explicitly correlated coupled-cluster singles and doubles, CCSD-F12

(2010) Christof Hättig et al.   JOURNAL OF CHEMICAL PHYSICS

Toward large scale vibrational configuration interaction calculations

(2009) Michael Neff et al.   JOURNAL OF CHEMICAL PHYSICS

Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach

(2009) Uwe Manthe   JOURNAL OF CHEMICAL PHYSICS

On the variational computation of a large number of vibrational energy levels and wave functions for medium-sized molecules

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

Automatic derivation and evaluation of vibrational coupled cluster theory equations

(2009) Peter Seidler et al.   JOURNAL OF CHEMICAL PHYSICS

New Formulation and Implementation of Vibrational Self-Consistent Field Theory

(2009) Mikkel B. Hansen et al.   Journal of Chemical Theory and Computation

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

The vibrational auto-adjusting perturbation theory

(2009) Eduard Matito et al.   THEORETICAL CHEMISTRY ACCOUNTS

The VCI-P code: an iterative variation–perturbation scheme for efficient computations of anharmonic vibrational levels and IR intensities of polyatomic molecules

(2009) Philippe Carbonnière et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

(2008) Yohann Scribano et al.   CHEMICAL PHYSICS LETTERS

Finding important anharmonic terms in the sixth-order potential energy function by the scaled hypersphere search method: An application to vibrational analyses of molecules and clusters

(2008) Satoshi Maeda et al.   JOURNAL OF CHEMICAL PHYSICS

Vibrational energy levels of CH5+

(2008) Xiao-Gang Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar

(2008) Kirk A. Peterson et al.   JOURNAL OF CHEMICAL PHYSICS

A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces

(2008) Uwe Manthe   JOURNAL OF CHEMICAL PHYSICS

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

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