Contents

• Introduction
• The odata file
• Keywords
• Specification of Potentials
  • AR
  • AU, AG and NI
  • AX
  • AZ
  • BC
  • BE
  • C1
  • C6
  • CADPAC
  • CC
  • CD
  • CK
  • DFTB
  • DZ
  • FH
  • GAUSSIAN
  • GL
  • GO
  • IN
  • JC
  • JM
  • LM
  • LP
  • LS
  • LC
  • LM
  • M
  • ME
  • MP
  • MS
  • NIMET
  • NIHEAM7
  • P6
  • PL
  • PR
  • SB
  • SC
  • SI
  • SM
  • SW
  • Tosi
  • TH
  • Welch
  • W1, W2, W3, W4
  • xTB
  • Z1, Z2
  • Rotating Clusters
  
  
• Second-Derivative Based Searches
• Gradient-Only and Hybrid Searches
  • Eigenvalue Shifting
  
  
• Running OPTIM
• Step Scaling Criteria
• Point Group Determination
• Calculating Pathways
• Double-Ended Searches
• Output
• Auxiliary Programs
• Calculating (Quantum) Rates and Instanton Search
  • Bimolecular rates
  • Tunnelling splittings
  
  
• Example odata Files
• Bibliography