Vibrational coupled cluster response theory: A general implementation

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

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

Explicitly correlated coupled-cluster theory using cusp conditions. I. Perturbation analysis of coupled-cluster singles and doubles (CCSD-F12)

(2010) Andreas Köhn 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

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

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

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

Automatic derivation and evaluation of vibrational coupled cluster theory equations

(2009) Peter Seidler et al.   JOURNAL OF CHEMICAL PHYSICS

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

Calculation of vibrational energy of molecule using coupled cluster linear response theory in bosonic representation: Convergence studies

(2008) Subrata Banik et al.   JOURNAL OF CHEMICAL PHYSICS

Towards fast computations of correlated vibrational wave functions: Vibrational coupled cluster response excitation energies at the two-mode coupling level

(2008) Peter Seidler et al.   JOURNAL OF CHEMICAL PHYSICS

Equations of explicitly-correlated coupled-cluster methods

(2008) Toru Shiozaki et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS