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java

NRLMOL GUI

admin's picture
Submitted by admin on Fri, 08/23/2013 - 13:06

The NRLMOL GUI can be downloaded from here.

run it as:
java -jar NRLMOL_GUI.jar

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Setting up an excited state calculation

lbasurto's picture
Submitted by lbasurto on Mon, 03/04/2013 - 16:57

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:

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