MOPAC: A semiempirical molecular orbital program

  title={MOPAC: A semiempirical molecular orbital program},
  author={James J. P. Stewart},
  journal={Journal of computer-aided molecular design},
  volume={4 1},
Before we start, we need a working definition for MOPAC. The following description has been used many times to describe MOPAC: MOPAC is a general-purpose, semiempirical molecular orbital program for the study of chemical reactions involving molecules, ions, and linear polymers. It implements the semiempirical Hamiltonians MNDO, AM 1, MINDO/3, and MNDOPM3, and combir_es the calculations of vibrational spectra, thermodynamic quantities, isotopic substitution effects, and force constants in a… CONTINUE READING
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