Electronic Structure Theory

  • Kimihiko Hirao


During recent years, ab initio molecular orbital theory has moved from a qualitative theory to a quantitative theory and has become available to nonexperts. The most frequently used ab initio methods such as Hartree-Fock (HF) and second-order perturbation theory (MP2) are not only the least expensive but also the easiest to use. Quantum mechanical calculations for molecules are now widely used as an instrument in studying problems in various fields of chemistry and molecular physics. Computational chemistry has certainly become an integral part of chemical research. Quantum molecular methods now have a predictive ability and increasing activity is evident in the design of electronic devices at the molecular level.


Configuration Inter Potential Energy Curve Cluster Expansion Full Configuration Interaction Electronic Structure Theory 
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© Springer-Verlag Tokyo 1998

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  • Kimihiko Hirao

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