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

Convergence of vibrational angular momentum terms within the Watson Hamiltonian

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

Explicitly correlated coupled cluster calculations for the propargyl cation (H2C3H+) and related species

(2011) Peter Botschwina et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Ab initioenergy landscape of LiF clusters

(2010) K. Doll et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Vibrational Frequencies of Borane and Its Isotopologues

(2010) Patrick Meier et al.   Journal of Chemical Theory and Computation

Threshold Photoelectron Spectroscopy of the Methyl Radical Isotopomers, CH3, CH2D, CHD2and CD3: Synergy between VUV Synchrotron Radiation Experiments and Explicitly Correlated Coupled Cluster Calculations†

(2010) Bárbara K. Cunha de Miranda et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Toward large scale vibrational configuration interaction calculations

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

Modeling of high-order many-mode terms in the expansion of multidimensional potential energy surfaces: Application to vibrational spectra

(2009) Guntram Rauhut et al.   JOURNAL OF CHEMICAL PHYSICS

Erratum: “Toward large scale vibrational configuration interaction calculations” [J. Chem. Phys. 131, 124129 (2009)]

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

A hierarchy of potential energy surfaces constructed from energies and energy derivatives calculated on grids

(2009) Eduard Matito et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory

(2009) Guntram Rauhut et al.   JOURNAL OF CHEMICAL PHYSICS

Infrared spectra, structure and bonding in the LiO2, LiO2Li, LiO and Li2O molecules in solid neon

(2009) Xuefeng Wang et al.   MOLECULAR PHYSICS

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

A combined variational and perturbational study on the vibrational spectrum of P2F4

(2008) Guntram Rauhut et al.   CHEMICAL PHYSICS

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

(2008) Yohann Scribano et al.   CHEMICAL PHYSICS LETTERS

Computation of vibrational energy levels and eigenstates of fluoroform using the multiconfiguration time-dependent Hartree method

(2008) Loïc Joubert Doriol et al.   JOURNAL OF CHEMICAL PHYSICS