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Introduction to Geometry Optimization - Max Planck Society

Introduction to Geometry Optimization Dr. Zaheer Ul-HaqAssociate Professor Dr. PanjwaniCenter for Molecular Medicine and Drug Research ICCBS, University of Karachi, PakistanDFT 2016, Isfahan, Iran. 6-5-2016 IntroductionInthelasttwodecadesanewfield inchemistr yhasopenedup;experim (SPM),atomicforcemicroscopy(AFM) :elasticpropertiesofpolymersconfor molecular :the equilibrium Geometry Reqand the transition state Geometry Rtsbothcorrespondtothestationarypointson thepotentialenergysurface(PES)(molecular energyE(R)asafunctionofnuclearpositionsR =(R1,R2,..))Theequilibriumgeometry localminimumThetransitionstate saddlepoint(I-storder)Thesepointsaredete rminedbytheconditionthatthefirstderivati vesoftheenergywithrespecttothenucleiposi tionsvanish(thetotalforceactingoneachnuc leusvanishes) molecular structuresItisproposetousethegeometryopt imizationprocedurealsotodetermineenforce dstructuralc

Introduction to Geometry Optimization Dr. Zaheer Ul-Haq Associate Professor Dr. Panjwani Center for Molecular Medicine and Drug Research ICCBS, University of Karachi, Pakistan DFT 2016, Isfahan, Iran. 6-5-2016

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