The sample files provided in the "published" directory are meant to enable
the published data reproduction. Those files come from earlier accuracy checks
and retain the pristine way of doing FMO at the time of publication. 

In most cases, the recommended way of doing actual applications DIFFERS from
that accuracy check set of input options.

The files you should look at to learn how to do FMO applications are in the
same directory where this README file resides.

----------------------

The sample files provided in the current directory show the recommended way
of using FMO for production runs. All rely on a capped glycine trimer.
See FMO-RHF.inp for a detailed explanation. 

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The following sample files are provided in the published directory:

I. RHF sample
run water-16.fmo2-rhf.inp
run gly-4.inp

II. DFT sample
run water-16.fmo2-dft.inp

III. MP2 sample
run water-16.fmo2-mp2.inp

IV. CC sample
run water-16.fmo2-cc.inp

V. MCSCF sample
1. Prepare initial orbitals by running RHF: run 4pheA.rhf, save 4pheA.rhf.F40. 

2. Convert RHF orbitals from RHF to MCSCF format: precopy 4pheA.rhf.F40 to the
job scratch directory renaming as 4pheA.conv.F40 
(e.g., "cp 4pheA.rhf.F40 /work/$user/4pheA.conv.F40"), 
run 4pheA.conv, save 4pheA.rhf.F30 and copy it to the jobs scratch directory as
4pheA.mcscf.1lay.F40 and pheA.mcscf.2lay.F40.
 
3. Run one and two layer MCSCF.  
(4pheA.mcscf.1lay.F40 and pheA.mcscf.2lay.F40 should be precopied to the job 
scratch directory in step 2), 
run 4pheA.mcscf.1lay.inp
run 4pheA.mcscf.2lay.inp

VI. PIEDA
Ax example of a quick (PL state) PIEDA is provided.
PIEDA.inp
It does not require any preceeding run.

Detailed instructions on PIEDA calculations are given in:
published/PIEDA .

VII. TDDFT samples
run FMO1-RHF_TDDFT.inp
run FMO2-TDDFT.inp