Modeling of high-order terms in potential energy surface expansions using the reference-geometry Harris–Foulkes method

Selected Aspects Concerning the Efficient Calculation of Vibrational Spectra beyond the Harmonic Approximation

(2013) Dominik Oschetzki et al.   CROATICA CHEMICA ACTA

A neural network potential-energy surface for the water dimer based on environment-dependent atomic energies and charges

(2012) Tobias Morawietz et al.   JOURNAL OF CHEMICAL PHYSICS

Construction of high-dimensional neural network potentials using environment-dependent atom pairs

(2012) K. V. Jovan Jose et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2012) Ove Christiansen   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An approximate density-functional method using the Harris-Foulkes functional

(2011) G. D. Bellchambers et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

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

An efficient local coupled cluster method for accurate thermochemistry of large systems

(2011) Hans-Joachim Werner et al.   JOURNAL OF 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

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

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

(2009) Eduard Matito et al.   JOURNAL OF CHEMICAL 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