VADER: New software for exploring interconversions on potential energy surfaces

A new computer program for investigating both reaction and conformational p otential energy surfaces (PES's) based on the utilization of the extended s ingle coordinate driving technique is presented. The program is called VADE R-advanced variation of driver. It uses an external quantum mechanics progr am to calculate the energy of the studied system and also for the minimizat ion procedure. On simple examples it is shown that the program is capable o f studying the reactivity of small organic molecules and biomolecules. VADE R is probably the first software that is able to generate the topology of a reaction PES using quantum chemistry in an automated way. The program will be made available.