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The hardness profile as a tool to detect spurious stationary points in the potential energy surface
Torrent Sucarrat, Miquel; Luis Luis, Josep Maria; Duran i Portas, Miquel; Solà i Puig, Miquel
The energy and hardness profile for a series of inter and intramolecular conformational changes at several levels of calculation were computed. The hardness profiles were found to be calculated as the difference between the vertical ionization potential and electron affinity. The hardness profile shows the correct number of stationary points independently of the basis set and methodology used. It was found that the hardness profiles can be used to check the reliability of the energy profiles for those chemical system
15-02-2011
Enllaços químics
Models matemàtics
Polarització (Electricitat)
Chemical bonds
Mathematical models
Polarization (Electricity)
Tots els drets reservats
Artículo
American Institute of Physics
         

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