AOMX

Heribert Adamsky
Institut für Theoretische Chemie
Heinrich-Heine-Universität Düsseldorf
July 1, 1996

AOMX is a FORTRAN program that calculates electron terms in the framework of the Angular Overlap Model including electron interaction and spin-orbit coupling. AOMX has been developed by Heribert Adamsky at the local institute on the basis of the AOM1 program which P.E. Hoggard kindly made available to us. Special thanks also belong to Michael Atanasov and Klaus Eifert.

• Copying.
• Disclaimer.
• Contents
• About this manual
• Program features of AOMX
• How to build an input file
  • Introductory remarks.
  • Header lines
  • Directives
    • VAR  Definition and variation of variables (block)
    • XYZ  Cartesian coordinates (block)
    • TPP  Euler angles (block)
    • RTP  Polar coordinates (block)
    • AOM  AOM parameters (block)
    • CON  Connected ligands (block)
    • VEE  Electron repulsion parameters (line)
    • HSO  Spin-orbit parameters (line)
    • HMG  Magnetic field parameters (line)
    • TRE  Trees parameter (line)
    • EXP  Experimental data (block)
      • Assignment with symmetry.
      • Assignment without symmetry.
    • BAS  Basis set restriction (block)
      • Minimal spin multiplicity.
      • Minimal and maximal orbital occupations.
    • CTL  Control options (line)
    • RUN  Start a run (line)
• Practical matter
  • Input examples
  • Questions and Answers
    • Question: Which requirements does AOMX demand concerning hardware?
    • Question: Can AOMX be configured at compile-time?
    • Question: Does AOMX presuppose any external libraries?
    • Question: Can I compile AOMX with a compiler that does not support double precision complex numbers?
    • Question: Under which presuppositions can AOMX determine term symbols?
• Theoretisches
  • Das Angular Overlap Model
    • Zweidimensionale spektrochemische Serien.
  • Holoedrische Symmetrie im AOM
• References
• About this document ...