Geometry optimizations
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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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Geometry Optimizations

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Geometry optimizations

Geometry Optimizations

Lecture CompChem 2Chemistry 347Hope College


Potential energy surfaces

Potential Energy Surfaces

Energy

3N-5Coords

Reaction Coordinate


Pes extrema stationary points

PES Extrema (Stationary Points)

  • Minima

    • 1st deriv (gradient) equals zero in all directions

    • 2nd deriv positive in all directions

    • Global vs. local

  • Saddle Point

    • “Transition state”

    • 2nd deriv negative in one direction, positive in others

  • Hilltop

    • 2nd deriv negative in more than one direction


Locating pes extrema

Locating PES Extrema

  • Algorithms

    • Minimize energy (local minima)

    • Minimize gradient (transition state)

    • Specialized methods

  • Convergence criteria

    • Force (DE/Dr) » 0

    • Displacement (Dr) » 0

  • Indicated in output file


Geometry optimization quick start

Geometry Optimization Quick Start

  • WebMO

  • Build fluoroethene, C2H3F

  • Gaussian

  • Geometry Optimization, Hartree-Fock, 3-21G, Preview Input File

  • Note bond angles; Submit Job

  • View; Note bond angles

  • Raw Output


General strategies

General Strategies

  • A good starting geometry is essential

  • For large molecules, pre-optimize using a lower level of theory

  • When a job fails

    • Read the output file to determine why

    • Look at the final geometry (Restart from Job Manager)

  • Although every molecule is different, past experience will help guide your calculations


Locating transition states

Locating Transition States

  • Very difficult! Finding 1 point in 103N-6

  • Opt=(TS,CalcFC,NoEigenTest)

    • Minimize gradient

    • Must have a good starting point

  • Opt=QST2

    • “Morph” reactants and products

    • Must provide both structures

    • Atoms must have same numbering!


Advanced features

Advanced Features

  • Opt=CalcFC or Opt=CalcAll

    • Better computation of force constants

  • Opt=(MaxCyc=n)

    • Increase maximum number of iterations

  • Use checkpoint files (built into WebMO)

    • %Chk=output.chk to produce a checkpoint file

    • Geom=(Check,Step=n) to read checkpoint file

  • Multiple options can be specified by Opt=(TS,CalcFC,MaxCyc=100)


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