Transformation of potential energy surfaces for estimating isotopic shifts in anharmonic vibrational frequency calculations

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

(2013) Dominik Oschetzki et al.   CROATICA CHEMICA ACTA

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

(2013) Patrick Meier et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Numerically constructed internal-coordinate Hamiltonian with Eckart embedding and its application for the inversion tunneling of ammonia

(2013) Csaba Fábri et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Optimized coordinates for anharmonic vibrational structure theories

(2012) Kiyoshi Yagi et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Anharmonic molecular force fields

(2011) Attila G. Császár   Wiley Interdisciplinary Reviews-Computational Molecular Science

A diagnostic for determining the quality of single-reference electron correlation methods

(2010) Timothy J. Lee et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

New Formulation and Implementation of Vibrational Self-Consistent Field Theory

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

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

Explicitly correlated RMP2 for high-spin open-shell reference states

(2008) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS