Journal of Chemical Information and Computer Sciences · 1999 · 29 citations · 22 references
Natural SciencesChemistryPhysicsComputational ChemistryMolecular PhysicsQuantum ChemistryAb Initio MethodsConformational AnalysisEnergy MinimizationMolecular SimulationPotential Energy SurfacesReaction Mechanism ModelingAb Initio Potential Energy SurfacesDiabatic Potential Energy SurfacesMinimizationMolecular Potential Energy SurfacesPotential Energy Surface ConstructionQuantum Chemical ModelingQuantum Chemistry SimulationTopology Of Potential Energy Surfaces
A new computer program for investigating both reaction and conformational potential energy surfaces (PES's) based on the utilization of the extended single coordinate driving technique is presented. The program is called VADER advanced variation of driver. It uses an external quantum mechanics program to calculate the energy of the studied system and also for the minimization procedure. On simple examples it is shown that the program is capable of studying the reactivity of small organic molecules and biomolecules. VADER 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.
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Mechanism and theory in Organic chemistry
John Shorter · Biochemical Education · 1977 · 1.4K citations