excited

In order to set up an excited state calculation using NRLMOL, the following files are needed after you run a ground state calculation:

1. RUNS
2. REPMAT
3. GRPMAT
4. ISYMGEN
5. SYMBOL
6. HAMOLD
7. VMOLD
8. NRLMOL_INPUT.DAT
9. XMOL.DAT

Put all these files in a separate directory. You will need to modify the files RUNS and SYMBOL, and run NRLMOL again with this files as input files (no CLUSTER file is needed).

The file RUNS must contain this: