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

Toward large scale vibrational configuration interaction calculations

(2009) Michael Neff 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

Fast degenerate correlation-corrected vibrational self-consistent field calculations of the vibrational spectrum of 4-mercaptopyridine

(2009) Inga Respondek 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

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

(2009) Manuel Sparta et al.   THEORETICAL CHEMISTRY ACCOUNTS

Iterative active-space selection for vibrational configuration interaction calculations using a reduced-coupling VSCF basis

(2008) Yohann Scribano et al.   CHEMICAL PHYSICS LETTERS

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

Vibrational energy levels of CH5+

(2008) Xiao-Gang Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Turbo charging time-dependent density-functional theory with Lanczos chains

(2008) Dario Rocca et al.   JOURNAL OF CHEMICAL PHYSICS

Anharmonic Vibrational Spectroscopy Calculations for Proton-Bound Amino Acid Dimers†

(2008) Adeyemi A. Adesokan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Effects of Alkaline Earth Metal Ion Complexation on Amino Acid Zwitterion Stability: Results from Infrared Action Spectroscopy

(2008) Matthew F. Bush et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Vibrational quasi-degenerate perturbation theory: applications to fermi resonance in CO2, H2CO, and C6H6

(2008) Kiyoshi Yagi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS