Hartree-Fock self-consistent-field chemical applications

In spite of these gross approximations, the method proved to be extremely useful and was extensively used to correlate the chemical properties of conjugated systems. Several attempts were subsequently made to introduce the repulsions between the n electrons in the calculations. These include the work of Goeppert-Mayer and Sklar 4> on benzene and that of Wheland and Mann 5> and of Streitwieser 6> with the a> technique. But the first general methods of wide application were developed only in 1953 by Pariser and Parr 7> (interaction of configuration) and by Pople 8> (SCF) following the publication by Roothaan of his self-consistent field formalism for solving the Hartree-Fock equation for... 

AMI AMBER A Program for Simulation of Biological and Organic Molecules CHARMM The Energy Function and Its Parameterization Combined Quantum Mechanics and Molecular Mechanics Approaches to Chemical and Biochemical Reactivity Density Functional Theory (DFT), Hartree-Fock (HF), and the Self-consistent Field Divide and Conquer for Semiempirical MO Methods Electrostatic Catalysis Force Fields A General Discussion Force Fields CFF GROMOS Force Field Hybrid Methods Hybrid Quantum Mechanical/Molecular Mechanical (QM/MM) Methods Mixed Quantum-Classical Methods MNDO MNDO/d Molecular Dynamics Techniques and Applications to Proteins OPLS Force Fields Parameterization of Semiempirical MO Methods PM3 Protein Force Fields Quantum Mechanical/Molecular Mechanical (QM/MM) Coupled Potentials Quantum Mecha-nics/Molecular Mechanics (QM/MM) SINDOI Parameterization and Application. 

Basis Sets Correlation Consistent Sets Complete Active Space Self-consistent Field (CASSCF) Second-order Perturbation Theory (CASPT2) Configuration Interaction Coupled-cluster Theory Density Functional Theory (DFT), Hartree-Fock (HF), and the Self-consistent Field G2 Theory Geometry Optimization 1 Gradient Theory Inter-molecular Interactions by Perturbation Theory Molecular Magnetic Properties NMR Chemical Shift Computation Ab Initio NMR Chemical Shift Computation Structural Applications Self-consistent Reaction Field Methods Spin Contamination. 

Density Functional Applications Density Functional Theory (DFT), Hartree-Fock (HF), and the Self-consistent Field NMR Chemical Shift Computation Ab Initio NMR Data Correlation with Chemical Structure NMR of Transition Metal Compounds. 

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