New methods for electronic structure calculations on large molecules.

  title={New methods for electronic structure calculations on large molecules.},
  author={Richard A. Friesner},
  journal={Annual review of physical chemistry},
  • R. Friesner
  • Published 1991
  • Physics, Medicine
  • Annual review of physical chemistry
The equations of ab initio quantum chemistry--the clamped-nuclei Schroedinger or Dirac-Fock equations--have been known for nearly 60 years. Initially, accurate solutions could only be obtained for the simplest systems, e.g. the hydrogen atom, helium atom, and hydrogen molecule. The mathematical complexity of these ab initio equations for many-electron atoms and molecules led chemists to focus on construction of approximate, semiempirical molecular orbitals [e.g. Huckel theory (1)], approach… Expand

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