Anharmonic vibrational spectra from double incremental potential energy and dipole surfaces

Communication: VSCF/VCI vibrational spectroscopy of H7 O 3 + and H9 O 4 + using high-level, many-body potential energy surface and dipole moment surfaces

(2017) Qi Yu et al.   JOURNAL OF CHEMICAL PHYSICS

High-Level Quantum Calculations of the IR Spectra of the Eigen, Zundel, and Ring Isomers of H+(H2O)4 Find a Single Match to Experiment

(2017) Qi Yu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

FALCON: A method for flexible adaptation of local coordinates of nuclei

(2016) Carolin König et al.   JOURNAL OF CHEMICAL PHYSICS

Exploring the relationship between vibrational mode locality and coupling using constrained optimization

(2016) Andrew Molina et al.   JOURNAL OF CHEMICAL PHYSICS

On the benefits of localized modes in anharmonic vibrational calculations for small molecules

(2016) Paweł T. Panek et al.   JOURNAL OF CHEMICAL PHYSICS

Linear-scaling generation of potential energy surfaces using a double incremental expansion

(2016) Carolin König et al.   JOURNAL OF CHEMICAL PHYSICS

Tuning vibrational mode localization with frequency windowing

(2016) Xiaolu Cheng et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum Local Monomer IR Spectrum of Liquid D2O at 300 K from 0 to 4000 cm–1 Is in Near-Quantitative Agreement with Experiment

(2016) Hanchao Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ab Initio, Embedded Local-Monomer Calculations of Methane Vibrational Energies in Clathrate Hydrates

(2016) Chen Qu et al.   Journal of Physical Chemistry C

Anharmonic Theoretical Vibrational Spectroscopy of Polypeptides

(2016) Paweł T. Panek et al.   Journal of Physical Chemistry Letters

First-principles anharmonic quantum calculations for peptide spectroscopy: VSCF calculations and comparison with experiments

(2016) Tapta Kanchan Roy et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Calculating vibrational spectra without determining excited eigenstates: Solving the complex linear equations of damped response theory for vibrational configuration interaction and vibrational coupled cluster states

(2015) Ian H. Godtliebsen et al.   JOURNAL OF CHEMICAL PHYSICS

The effect of large amplitude motions on the vibrational intensities in hydrogen bonded complexes

(2015) Kasper Mackeprang et al.   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Quantum Approaches to the IR Spectroscopy of Water and Hydrates

(2015) Joel M. Bowman et al.   Journal of Physical Chemistry Letters

Vibrational second-order perturbation theory (VPT2) using local monomer normal modes

(2015) Qi Yu et al.   MOLECULAR PHYSICS

Efficient Calculation of Anharmonic Vibrational Spectra of Large Molecules with Localized Modes

(2014) Paweł T. Panek et al.   CHEMPHYSCHEM

Toward linear scaling: Locality of potential energy surface coupling in valence coordinates

(2014) Falk Richter et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Efficient anharmonic vibrational spectroscopy for large molecules using local-mode coordinates

(2014) Xiaolu Cheng et al.   JOURNAL OF CHEMICAL PHYSICS

Adaptive sparse grid expansions of the vibrational Hamiltonian

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

The effect of large amplitude motions on the transition frequency redshift in hydrogen bonded complexes: A physical picture

(2014) Kasper Mackeprang et al.   JOURNAL OF CHEMICAL PHYSICS

Approximate First-Principles Anharmonic Calculations of Polyatomic Spectra Using MP2 and B3LYP Potentials: Comparisons with Experiment

(2014) Tapta Kanchan Roy et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Corrected small basis set Hartree-Fock method for large systems

(2013) Rebecca Sure 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

A band Lanczos approach for calculation of vibrational coupled cluster response functions: simultaneous calculation of IR and Raman anharmonic spectra for the complex of pyridine and a silver cation

(2013) Ian H. Godtliebsen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An adaptive potential energy surface generation method using curvilinear valence coordinates

(2012) F. Richter 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

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

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

(2012) Ove Christiansen   PHYSICAL CHEMISTRY 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

Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer

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

Accurate multimode vibrational calculations using a B-spline basis: theory, tests and application to dioxirane and diazirinone

(2011) Daniele Toffoli et al.   MOLECULAR PHYSICS

A perspective on nonresonant and resonant electronic response theory for time-dependent molecular properties

(2011) Patrick Norman   PHYSICAL CHEMISTRY 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

A Lanczos-chain driven approach for calculating damped vibrational configuration interaction response functions

(2010) Mikkel Bo Hansen et al.   JOURNAL OF CHEMICAL PHYSICS

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

On the coupling strength in potential energy surfaces for vibrational calculations

(2009) Peter Seidler et al.   CHEMICAL PHYSICS LETTERS

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

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

Potential Energy Surfaces for Vibrational Structure Calculations from a Multiresolution Adaptive Density-Guided Approach: Implementation and Test Calculations

(2009) Manuel Sparta et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2009) Manuel Sparta et al.   THEORETICAL CHEMISTRY ACCOUNTS

Fast vibrational calculation of anharmonic OH-stretch frequencies for two low-energy noradrenaline conformers

(2008) David M. Benoit   JOURNAL OF CHEMICAL PHYSICS

On the number of significant mode-mode anharmonic couplings in vibrational calculations: Correlation-corrected vibrational self-consistent field treatment of di-, tri-, and tetrapeptides

(2008) Liat Pele 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