Performing vibrational analysis

To perform vibrational analysis, first you must obtain the specsym code from the repository, compile it by typing 'make', then take the following files from the converged ground state calculation (this means CONVEGRE TRUE in the GEOCNVRG file) and put them in a separate directory with the specsym binary:

  • GRPMAT
  • VIBINP
  • ISYMGEN
  • SYMBOL
  • INPUT

once there, run the specsym code, which will produce the following new files:

  • GRPVIB
  • ISYMVIB
  • SYMVIB
  • VIBPRJ
  • EFLDVIB
  • mass.dat

you can now copy these files to another directory and run the NRLMOL code on them, however GRPVIB must be renamed to GRPMAT and SYMVIB must be renamed to SYMBOL.

Also, this may require running NRLMOL in group mode, where there are several independent copies of the code running concurrently.