Theory used in MOPAC2007

Theory used in MOPAC2009

Semiempirical Theory

An SCF Calculation

Solid state capability

Multi-Electron Configuration Interaction

Geometry Optimization

Normal Coordinate Calculation

Dynamic and Intrinsic Reaction Coordinates

Point Group Theory

Level of Precision with MOPAC

Miscellaneous Electronic

Miscellaneous

Semiempirical theory

    Approximations used in Semempirical Methods
    Parameters used in Semiempirical Methods
    Basic Roothaan-Hall Equations
    Neglect of diatomic overlap integral
    Neglect of three and four center integrals
    One-center two-electron integrals
    NDDO two-electron two-center integrals
    Final Assembly of Two-Electron Two-Center Integrals
    The one-center one-electron integral H_mm
    The two-center one-electron integral H_mn
    Core-core repulsion integrals
   The Self-Consistent Field Calculation
    Calculation of DH_f

An SCF Calculation

   An SCF Calculation
    Starting density matrix
    Assembly of the starting Fock matrix
    Diagonalization of the Fock matrix
    Exercises involving eigenvectors
    Iterating density matrix
    Iterating Fock matrix
    Calculation of heat of formation

Solid state capability

    The Cluster
    The Madelung Problem
    Piezoelectric Effect
    Refractive Index
    Derivatives
    Charge Balanced Unit Cells
    Geometry Specification for Band Structure Calculations
    Electronic Band Structure
    Electronic Density of States
    Brillouin Zone: Generation of Band Structures
    Space-group operations

Multi-Electron Configuration Interaction

    Starting electronic configuration
    Microstates
    Permutations
    Energy of microstates
    Zero of energy used in MECI
    Construction of secular determinant
    States arising from various calculations
    Spin angular momentum
    Calculation of spin-states
    Choice of State to be Optimized
    Quantum Numbers
    Polarizability
    Franck-Condon considerations
    Definition of some C.I. Keywords
    Degenerate States

Geometry Optimization

    EigenFollowing
    The BFGS function optimizer
    Optimization of one unknown
    Considerations in Geometry Optimization

Normal Coordinate Calculation

    Calculation of Vibrational Frequencies
    Calculation of the Hessian matrix
    Mechanism of the frame in FORCE calculation
    Vibrational Analysis
    Reduced masses
    Effective masses
    Travel
    Force Constants

Dynamic and Intrinsic Reaction Coordinates

    Description
    Equations used
    IRC
    General description of the DRC and IRC
    Option to allow only extrema to be output
    Keywords for use with the IRC and DRC
    Examples of DRC/IRC data
    Output format for IRC and DRC
    Test of DRC

Point Group Theory

    Limitations
    Representation of Point Groups
    Identification of Point-Groups
    Tolerance
    Orientation of the Abelian groups C_2v and D_2h
    Molecular Orbitals
    Normal Coordinates States

Level of Precision with MOPAC

    Fundamental Physical Constants
    Various precision levels
    Reasons for low precision


Miscellaneous Electronic

    Koopmans' Theorem
    Dipole moments
    Bond Orders
    Mulliken populations
    Localized orbitals
    Localized M.O.s
    Localization Theory
    Oscillator Strength
    Convergence in SCF Calculation
    Causes of failure to achieve an SCF
    Use of C.I. in Reaction Path Calculations
    Sparkles
    Capped Bonds
    Algebraic Derivation of Overlap Integrals over Slater Orbitals
    Energies of Isolated Atoms
    Reaction paths
    Polarizability and Hyperpolarizability Calculation
    Time-Dependent Hartree-Fock
    COSMO
    Parametric Molecular Electrostatic Potential (PMEP)


Miscellaneous

    Correction to the Peptide Linkage
     "Size" of a molecule
    Gradients
    Reaction paths
    Grid Calculation
    Thermochemistry
    Use of SADDLE Calculation
   Gibbs free energy

Semiempirical theory Approximations used in Semempirical Methods Parameters used in Semiempirical Methods Basic Roothaan-Hall Equations Neglect of diatomic overlap integral Neglect of three and four center integrals One-center two-electron integrals NDDO two-electron two-center integrals Final Assembly of Two-Electron Two-Center Integrals The one-center one-electron integral H_mm The two-center one-electron integral H_mn Core-core repulsion integrals The Self-Consistent Field Calculation Calculation of DH_f	An SCF Calculation An SCF Calculation Starting density matrix Assembly of the starting Fock matrix Diagonalization of the Fock matrix Exercises involving eigenvectors Iterating density matrix Iterating Fock matrix Calculation of heat of formation
Solid state capability The Cluster The Madelung Problem Piezoelectric Effect Refractive Index Derivatives Charge Balanced Unit Cells Geometry Specification for Band Structure Calculations Electronic Band Structure Electronic Density of States Brillouin Zone: Generation of Band Structures Space-group operations	Multi-Electron Configuration Interaction Starting electronic configuration Microstates Permutations Energy of microstates Zero of energy used in MECI Construction of secular determinant States arising from various calculations Spin angular momentum Calculation of spin-states Choice of State to be Optimized Quantum Numbers Polarizability Franck-Condon considerations Definition of some C.I. Keywords Degenerate States
Geometry Optimization EigenFollowing The BFGS function optimizer Optimization of one unknown Considerations in Geometry Optimization	Normal Coordinate Calculation Calculation of Vibrational Frequencies Calculation of the Hessian matrix Mechanism of the frame in FORCE calculation Vibrational Analysis Reduced masses Effective masses Travel Force Constants
Dynamic and Intrinsic Reaction Coordinates Description Equations used IRC General description of the DRC and IRC Option to allow only extrema to be output Keywords for use with the IRC and DRC Examples of DRC/IRC data Output format for IRC and DRC Test of DRC	Point Group Theory Limitations Representation of Point Groups Identification of Point-Groups Tolerance Orientation of the Abelian groups C_2v and D_2h Molecular Orbitals Normal Coordinates States
Level of Precision with MOPAC Fundamental Physical Constants Various precision levels Reasons for low precision
Miscellaneous Electronic Koopmans' Theorem Dipole moments Bond Orders Mulliken populations Localized orbitals Localized M.O.s Localization Theory Oscillator Strength Convergence in SCF Calculation Causes of failure to achieve an SCF Use of C.I. in Reaction Path Calculations Sparkles Capped Bonds Algebraic Derivation of Overlap Integrals over Slater Orbitals Energies of Isolated Atoms Reaction paths Polarizability and Hyperpolarizability Calculation Time-Dependent Hartree-Fock COSMO Parametric Molecular Electrostatic Potential (PMEP)	Miscellaneous Correction to the Peptide Linkage "Size" of a molecule Gradients Reaction paths Grid Calculation Thermochemistry Use of `SADDLE` Calculation Gibbs free energy