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Starting calculation from SYMBOL changes

lbasurto's picture
Submitted by lbasurto on Tue, 07/15/2014 - 14:52

If you are starting a calculation from the SYMBOL file, like for example an excited state calculation. You now need to include the XMOL.DAT file along with the rest of the files needed.

This is because the NBO driver that is now included in the NRLMOL code, needs access to the information stored there.

This only applies if you get the code from the Git repository.

If you don't have it, then go and "git" it.

So recapping, to start from the SYMBOL file, you need:

  1. HAMOLD or WFOUT, to start from the hamiltonian or wavefunctions.
  2. VMOLD, if you dont want to generated a new mesh (recommended).
  3. GRPMAT, the group matrix.
  4. REPMAT, the representation matrix.
  5. SYMBOL, the gemoetry file (what used to be in CLUSTER).
  6. ISYMGEN, the basis set information.
  7. XMOL.DAT, currently required by the NBO driver.
  8. RUNS, to specifiy the starting location, this will affect 1, 2 & 5 from above.
  9. NRLMOL_INPUT.DAT, if requesting post convergence calculations (Wave functions,Density of states, etc.)
  10. The binary file (duh).
  11. Any job script the remote system requires.