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

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

(2010) Peter Seidler 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

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

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

(2009) Manuel Sparta et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

Variational quantum approaches for computing vibrational energies of polyatomic molecules

(2008) Joel M Bowman et al.   MOLECULAR PHYSICS