Structure and Reactivity with BAND

Geometry Optimization, transition state search

Geometry optimizations and transition state searches are possible for one-, two-, and three-dimensional periodic structures, using a simple Cartesian optimization scheme. The start-up Hessian is the unit matrix, constraints are possible. The geometry can be optimized in the non-relativistic and scalar relativistic ZORA case.

Frequencies

Starting from ADF2008 it is possible to calculate vibrational frequencies of atoms in unit cell by means of finite difference method.

Potential Energy Surface

BAND can provide the Potential Energy Surface (PES) of, for instance, a chemisorption system or a chemical reaction at a metal surface.

PES for H2 on three-layer platinum slab for study on dissociative adsorption and direct absorption (work by O.M. Løvvik and R. Olsen).