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ENERGY MINIMIZATION - Coggle Diagram
ENERGY MINIMIZATION
CHEMICAL PROPERTIES
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ab initio
Calculate molecular energies, ionization potentials, electron affinities, and molecular orbitals.
For studying reaction mechanisms, electronic structures, and spectroscopic properties
Determine bond lengths, bond angles, and dihedral angles
molecular mechanics
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can estimate bond lengths and angles, but the accuracy is limited.
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semi-empirical
Suitable for studying larger systems, such as biomolecules
Predict molecular geometries, molecular energies, and some electronic properties.
PHYSICAL PROPERTIES
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ab initio
calculate polarizabilities, dipole moments, and hyperpolarizabilities
provide insights into magnetic properties, such as magnetic moments and magnetic susceptibilities
suitable for studying optical properties, such as absorption and emission spectra.
molecular mechanics
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provide information on molecular volume, surface area, and flexibility.
METHOD
Second Order
- Newton-Raphson
- Block-Diagonal Newton-Raphson
- Quasi-Newton-Raphson
- Fletcher-Powell Algorithm
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First Order
- Steepest descent
- Conjugate gradient
USES
- To connect transition state with its two closest minima
- More steps taken thus high computational cost
- MM suitable for first and second derivatives
- MM calculate on large system
- Newton-Raphson (small structure)
- SD/NR (mixed method)
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