Tag :: Quantum Chemistry

A

• Activation Energy

  The Great Quantum Chemistry Dictionary > A

• Atomic Populations

  The Great Quantum Chemistry Dictionary > A {class=“children children-type-group children-sort- columnize”}

B

• B3LYP

  The Great Quantum Chemistry Dictionary > B

• Basis Set Superposition Error

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• Bond Dissociation Energy

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• Born-Oppenheimer Approximation

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C

• Chemical Hardness and Softness

  The Great Quantum Chemistry Dictionary > C

• Coherence

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• Complete Active Space (CAS) Methods

  The Great Quantum Chemistry Dictionary > C

• Configuration Interaction Singles (CIS)

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• Continuum Solvent Model

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• Correlation Energy

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• Coupled Cluster Theory

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D

• Density Functional Theory

  The Great Quantum Chemistry Dictionary > D

• Dielectric Constant

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• DIIS (Pulay Mixing)

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• Dipole Moment

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E

• Effective Core Potential

  The Great Quantum Chemistry Dictionary > E

• Electron Density

  The Great Quantum Chemistry Dictionary > E

• Electron Repulsion Integral

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• Exchange-Correlation Functional

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F

• Fock Matrix

  The Great Quantum Chemistry Dictionary > F

• Full Configuration Interaction

  The Great Quantum Chemistry Dictionary > F

• Fundamental Band Gap

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G

• Gaussian Basis

  The Great Quantum Chemistry Dictionary > G

• Geometry Optimization

  The Great Quantum Chemistry Dictionary > G

• Ghost Atom

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H

• Hartree Fock

  The Great Quantum Chemistry Dictionary > H

• Hessian Matrix

  The Great Quantum Chemistry Dictionary > H

• Hohenberg-Kohn Theorem

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J

• Jacob's Ladder in DFT

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K

• Kohn-Sham Equation

  The Great Quantum Chemistry Dictionary > K

• Kohn-Sham Orbitals

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• Kohn-Sham Potential

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• Koopman's Theorem

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L

• Localized Molecular Orbitals

  The Great Quantum Chemistry Dictionary > L {class=“children children-type-group children-sort- columnize”}

M

• Molecular Orbitals

  The Great Quantum Chemistry Dictionary > M

• Møller-Plesset Perturbation Theory

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N

• Natural Orbitals

  The Great Quantum Chemistry Dictionary > N

• Normal Vibration Modes

  The Great Quantum Chemistry Dictionary > N

• Nuclear Gradient

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P

• Polarizability

  The Great Quantum Chemistry Dictionary > P

• Potential Energy Surface

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R

• Reduced Density Matrices

  The Great Quantum Chemistry Dictionary > R

• Reduction/Oxidation

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• Runge-Gross Theorem

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S

• Self Consistent Fielf (SCF) Procedure

  The Great Quantum Chemistry Dictionary > S

• Slater Determinant

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• SMILES

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T

• Time Dependent Density Functional Theory

  The Great Quantum Chemistry Dictionary > T

• Time Dependent Density Functional Theory

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V

• Variational 2RDM

  The Great Quantum Chemistry Dictionary > V

• Vertical and Adiabatic Ionization Energies

  The Great Quantum Chemistry Dictionary > V

• Vibrational Spectrum

  The Great Quantum Chemistry Dictionary > V {class=“children children-type-group children-sort- columnize”}

Z

• Zero Point Energy

  The Great Quantum Chemistry Dictionary > Z {class=“children children-type-group children-sort- columnize”}