Optimized coordinates in vibrational coupled cluster calculations

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

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

(2013) Dominik Oschetzki et al.   CROATICA CHEMICA ACTA

A general nuclear motion Hamiltonian and non-internal curvilinear coordinates

(2013) D. Strobusch et al.   JOURNAL OF CHEMICAL PHYSICS

IR Spectra of the Water Hexamer: Theory, with Inclusion of the Monomer Bend Overtone, and Experiment Are in Agreement

(2013) Yimin Wang et al.   Journal of Physical Chemistry Letters

Approximate inclusion of four-mode couplings in vibrational coupled-cluster theory

(2012) Alberto Zoccante et al.   JOURNAL OF CHEMICAL PHYSICS

Optimized coordinates for anharmonic vibrational structure theories

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

Coupled-monomers in molecular assemblies: Theory and application to the water tetramer, pentamer, and ring hexamer

(2012) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Automatic computer procedure for generating exact and analytical kinetic energy operators based on the polyspherical approach

(2012) Mamadou Ndong et al.   JOURNAL OF CHEMICAL PHYSICS

Spectra of water dimer from a new ab initio potential with flexible monomers

(2012) Claude Leforestier et al.   JOURNAL OF CHEMICAL PHYSICS

Vibrational absorption spectra from vibrational coupled cluster damped linear response functions calculated using an asymmetric Lanczos algorithm

(2012) Bo Thomsen et al.   JOURNAL OF CHEMICAL PHYSICS

A Nine-Dimensional Calculation of the Vibrational OH Stretching and HOH Bending Spectrum of the Water Trimer

(2012) Teemu Salmi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum Calculations of Intramolecular IR Spectra of Ice Models Using Ab Initio Potential and Dipole Moment Surfaces

(2012) Hanchao Liu et al.   Journal of Physical Chemistry Letters

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

(2012) Ove Christiansen   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Widening of the hydrogen bonded OH-streching bands due to the wagging and OO-stretching modes in H2O·H2O

(2011) Anna L. Garden et al.   CHEMICAL PHYSICS LETTERS

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

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

Ab initio potential and dipole moment surfaces for water. II. Local-monomer calculations of the infrared spectra of water clusters

(2011) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Vibrational coupled cluster response theory: A general implementation

(2011) Peter Seidler 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

Towards a scalable and accurate quantum approach for describing vibrations of molecule–metal interfaces

(2011) David M Benoit et al.   Beilstein Journal of Nanotechnology

VSCF in internal coordinates and the calculation of anharmonic torsional mode transitions

(2010) Iyad Suwan et al.   CHEMICAL PHYSICS

Towards an ab initio flexible potential for water, and post-harmonic quantum vibrational analysis of water clusters

(2010) Yimin Wang et al.   CHEMICAL PHYSICS LETTERS

Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis

(2010) Yohann Scribano et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Predictions of Water Cluster Formation, (H2O)n=2−10

(2010) Robert M. Shields et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Towards the complete understanding of water by a first-principles computational approach

(2009) Krzysztof Szalewicz et al.   CHEMICAL PHYSICS LETTERS

Vibrational coupled cluster theory with full two-mode and approximate three-mode couplings: The VCC[2pt3] model

(2009) Peter Seidler 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

Vibration−Rotation−Tunneling Levels of the Water Dimer from an ab Initio Potential Surface with Flexible Monomers

(2009) Claude Leforestier et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Calculation of Overtone O−H Stretching Bands and Intensities of the Water Trimer

(2009) Teemu Salmi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Exact and constrained kinetic energy operators for polyatomic molecules: The polyspherical approach

(2009) Fabien Gatti et al.   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

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

(2009) Manuel Sparta et al.   THEORETICAL CHEMISTRY ACCOUNTS

The impact of approximate VSCF schemes and curvilinear coordinates on the anharmonic vibrational frequencies of formamide and thioformamide

(2008) M. Bounouar et al.   CHEMICAL PHYSICS

Predictive electronic and vibrational many-body methods for molecules and macromolecules

(2008) So Hirata et al.   CHEMICAL PHYSICS LETTERS

Intramolecular vibrational frequencies of water clusters (H2O)n (n=2–5): Anharmonic analyses using potential functions based on the scaled hypersphere search method

(2008) Yu Watanabe et al.   JOURNAL OF CHEMICAL PHYSICS

Predicting accurate vibrational frequencies for highly anharmonic systems

(2008) Bosiljka Njegic et al.   JOURNAL OF CHEMICAL PHYSICS

MULTIMODE quantum calculations of intramolecular vibrational energies of the water dimer and trimer using ab initio-based potential energy surfaces

(2008) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of the O−H Stretching Vibrational Overtone Spectrum of the Water Dimer

(2008) Teemu Salmi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Calculation of Vibrational Transition Frequencies and Intensities in Water Dimer:  Comparison of Different Vibrational Approaches

(2008) Henrik G. Kjaergaard et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Variational quantum approaches for computing vibrational energies of polyatomic molecules

(2008) Joel M Bowman et al.   MOLECULAR PHYSICS