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

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

Efficient Calculations of Molecular Linear Response Properties for Spectral Regions

(2014) Joanna Kauczor et al.   Journal of Chemical Theory and Computation

Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space

(2013) Scott Habershon et al.   Annual Review of Physical Chemistry

Communication: A reduced-space algorithm for the solution of the complex linear response equations used in coupled cluster damped response theory

(2013) Joanna Kauczor et al.   JOURNAL OF 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

The Dalton quantum chemistry program system

(2013) Kestutis Aidas et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations

(2012) Trygve Helgaker et al.   CHEMICAL REVIEWS

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

Asymmetric-Lanczos-Chain-Driven Implementation of Electronic Resonance Convergent Coupled-Cluster Linear Response Theory

(2012) Sonia Coriani et al.   Journal of Chemical Theory and Computation

Theoretical Studies of Plasmonics using Electronic Structure Methods

(2011) Seth M. Morton et al.   CHEMICAL REVIEWS

Infrared Spectrum of the Ag+-(Pyridine)2 Ionic Complex: Probing Interactions in Artificial Metal-Mediated Base Pairing

(2011) Shamik Chakraborty et al.   CHEMPHYSCHEM

Vibrational coupled cluster response theory: A general implementation

(2011) Peter Seidler et al.   JOURNAL OF CHEMICAL PHYSICS

Infrared Spectroscopy of Fluxional Molecules from (ab Initio) Molecular Dynamics: Resolving Large-Amplitude Motion, Multiple Conformations, and Permutational Symmetries

(2011) Gerald Mathias et al.   Journal of Chemical Theory and Computation

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

Vibrational absorption spectra calculated from vibrational configuration interaction response theory using the Lanczos method

(2010) Peter Seidler et al.   JOURNAL OF CHEMICAL PHYSICS

First-principles theories for anharmonic lattice vibrations

(2010) So Hirata et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

(2009) Eduard Matito et al.   JOURNAL OF CHEMICAL PHYSICS

Solving the eigenvalue equations of correlated vibrational structure methods: Preconditioning and targeting strategies

(2009) W. Győrffy et al.   JOURNAL OF CHEMICAL PHYSICS

On the applicability of centroid and ring polymer path integral molecular dynamics for vibrational spectroscopy

(2009) Alexander Witt et al.   JOURNAL OF CHEMICAL PHYSICS

Automated calculation of anharmonic vibrational contributions to first hyperpolarizabilities: Quadratic response functions from vibrational configuration interaction wave functions

(2009) Mikkel Bo Hansen et al.   JOURNAL OF CHEMICAL PHYSICS

On the variational computation of a large number of vibrational energy levels and wave functions for medium-sized molecules

(2009) Edit Mátyus 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