GRRM17 Users Manual

• Getting started (How to run GRRM17 with Gaussian 09)
• How to prepare an input file
• How to run GRRM17 in multiple nodes using MPI (with Gaussian 09)
• Conventional calculations
  • Normal mode analysis (FREQ)
  • Minimum point optimization (MIN)
  • Saddle-point optimization (SADDLE)
  • IRC following (IRC)
  • LUP path optimization (LUP)
  • Crossing point (MECI or MESX) optimization
  • Crossing point (MECI or MESX) estimation
  • External atoms (microiterations)
  • Frozen atoms
• Path search by anharmonic downward distortion following (ADDF) method
  • Introduction of ADDF
  • Global reaction route mapping by ADDF (ADDF)
  • Large ADD following (LADD)
  • Crossing point (MECI or MESX) search by ADDF
  • Search of excited state transition state by ADDF
  • Double-ended minimum search by SCW (SCW)
  • Double-ended saddle-point optimization by 2PSHS (2PSHS)
• Path search by artificial force induced reaction (AFIR) method
  • Introduction of AFIR
  • Adding AFIR function
  • Multi-component algorithm (MC-AFIR)
  • Global reaction route mapping by single-component algorithm (SC-AFIR)
  • Local search by single-component algorithm (SC-AFIR)
  • Minimum-only sampling by single-component algorithm (SC-AFIR)
  • Crossing point (MECI or MESX) search by AFIR
  • Search of excited state transition state by AFIR
  • Double-sphere algoritm for a single path (DS-AFIR)
• Refinement calculation
  • Path refinement calculation (RePATH)
  • Geometry refinement calculation (ReStruct)
  • Energy refinement calculation (ReEnergy)
• Interfaces with electronic structure calculation programs
  • Options for Gaussian 03/09/16
  • How to run GRRM17 with MOLPRO
  • How to run GRRM17 with GAMESS
  • How to run GRRM17 with TURBOMOLE
  • How to run GRRM17 with SIESTA
  • General interface with external ab initio programs
• Part designation for random structure generation
• Definition of dissociation channel
• List of options
• Citation of the program and related papers