Contents

• Copying.
• Disclaimer.
• 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 ...