Semi-quartic force fields retrieved from multi-mode expansions: Accuracy, scaling behavior, and approximations

A simple state-average procedure determining optimal coordinates for anharmonic vibrational calculations

(2014) Bo Thomsen et al.   CHEMICAL PHYSICS LETTERS

Vibrational quasi-degenerate perturbation theory with optimized coordinates: Applications to ethylene and trans-1,3-butadiene

(2014) Kiyoshi Yagi et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2014) Patrick Meier et al.   JOURNAL OF CHEMICAL PHYSICS

Optimized coordinates in vibrational coupled cluster calculations

(2014) Bo Thomsen et al.   JOURNAL OF CHEMICAL PHYSICS

Adaptive sparse grid expansions of the vibrational Hamiltonian

(2014) D. Strobusch et al.   JOURNAL OF CHEMICAL PHYSICS

Pushing the limits in accurate vibrational structure calculations: anharmonic frequencies of lithium fluoride clusters (LiF)n, n = 2–10

(2014) Dominik Oschetzki et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The adaptive hierarchical expansion of the kinetic energy operator

(2013) Daniel Strobusch et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

Molecular spectroscopy and dynamics: a polyad-based perspective

(2013) Michel Herman et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation

(2013) Vincenzo Barone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Optimized coordinates for anharmonic vibrational structure theories

(2012) Kiyoshi Yagi 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

Comparison of explicitly correlated local coupled-cluster methods with various choices of virtual orbitals

(2012) Christine Krause et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Toward anharmonic computations of vibrational spectra for large molecular systems

(2011) Vincenzo Barone et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

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

Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies

(2010) Malgorzata Biczysko et al.   Journal of Chemical Theory and Computation

Using Electronic Energy Derivative Information in Automated Potential Energy Surface Construction for Vibrational Calculations

(2010) Manuel Sparta et al.   Journal of Chemical Theory and Computation

Accurate Vibrational Frequencies of Borane and Its Isotopologues

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

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

An adaptive density-guided approach for the generation of potential energy surfaces of polyatomic molecules

(2009) Manuel Sparta et al.   THEORETICAL CHEMISTRY ACCOUNTS

Variational quantum approaches for computing vibrational energies of polyatomic molecules

(2008) Joel M Bowman et al.   MOLECULAR PHYSICS