Thermodynamic calculations with Moltran

• Sim­ple TD cal­cu­la­tions with MOLTRAN

• TD cal­cu­la­tions using an Auto­mat­ic Recog­ni­tion of Inter­nal Rota­tions (ARIR) pro­ce­dure.

• TD cal­cu­la­tions tak­ing into account the inter­nal rota­tions in a man­u­al mode (using the .tdi-file for TD options set­ting)

• Some pub­li­ca­tions deal­ing with TD cal­cu­la­tions per­formed with MOLTRAN: 
  • J.Phys.Chem.A, 2004, 108, 3642
  • J.Phys.Chem.A, 2003, 107, 8705
  • Russ.Chem.Bull., 2003, 52(4), 837