Section: New Software and Platforms

AVCI

Adaptive vibrational configuration interaction

Keywords: Vibrational spectra - Eigen value

Functional Description: A-VCI is a theoretical vibrational spectroscopy algorithm developed to effectively reduce the number of vibrational states used in the configuration-interaction (CI) process. It constructs a nested basis for the discretization of the Hamiltonian operator inside a large CI approximation space and uses an a-posteriori error estimator (residue) to select the most relevant directions to expand the discretization space.

The Hamiltonian operator consists of 3 operators: a harmonic oscillator sum, the potential energy surface operator and the Coriolis operators. In addition, the code can compute the intensity of eigenvectors.

The code can handle molecules up to 10 atoms, which corresponds to solving an eigenvalue problem in a 24-dimensional space.

• Partner: IPREM

• Contact: Olivier Coulaud