'Geometry optimization' diaporamas de présentation

CHEM 938: Density Functional Theory

CHEM 938: Density Functional Theory. molecular properties. February 2, 2010. Potential Energy Surfaces. structure-energy relationship is fundamental to chemistry. 1. geometry optimization. determine structures and energies of reactants, products and transitions states.

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Ultrafast processes in molecules

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The ONIOM Method in Gaussian 03

Dr. Ivan Rostov Australian National University, Canberra. The ONIOM Method in Gaussian 03. E-mail: Ivan.Rostov@anu.edu.au. Basics of ONIOM method Overview of ONIOM features implemented in Gaussian 03 Examples of Gaussian keywords, input and output Applications Recommendations. Outline.

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Lightmap compression in Halo 3

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The ATLAS Simulation

The ATLAS Simulation. Zachary Marshall For the ATLAS Core Sim Group Geant4 Workshop, Catania 16 Oct 2009. ATLAS Simulation Basics. ATLAS has been using a Geant4-based simulation for many (~7) years now Help from the Geant4 collaboration has been invaluable!

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Geometry Optimizations

Geometry Optimizations. Lecture CompChem 2 Chemistry 347 Hope College. Potential Energy Surfaces. Energy. 3 N -5 Coords. Reaction Coordinate. PES Extrema (Stationary Points). Minima 1st deriv (gradient) equals zero in all directions 2nd deriv positive in all directions Global vs. local

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PROGRAMS

PCGAMESS is a PROGRAM Package. PROGRAMS. AM1 PM3 MNDO UFF. AM1 PM3 MNDO UFF. DFT. DFT. ARGUSLAB is a Software package. Monitor. PROGRAMS. Visualization. Printer. Structure Editor. output. Operating System. OPTIMIZATION Package. Generate Input file. Keyboard.

270 views • 4 slides