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GRRM17 users manual
GRRM17 users manual
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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
Updated At:Aug. 4, 2020, 2:02 p.m.
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