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eplf/README
Anthony Scemama 75ad773cbd ELF added
2009-10-29 18:57:46 +01:00

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+==============================================================================+
| EPLF |
+==============================================================================+
Dependencies:
-------------
- EZFIO library : http://ezfio.sourceforge.net
- IRPF90 : http://irpf90.sourceforge.net
- Python > 2.3
- Any Fortran 90 compiler (gfortran, for example)
Installing EPLF:
------------------
- As the super-user, run
./eplf.install
Using EPLF:
-------------
With Gaussian:
--------------
1 - Add the following keywords to your Gaussian input:
# GFPRINT pop=Full 6d 10f
2 - Run Gaussian. You obtain an output file (x.out)
3 - Run the eplf_input.py script:
eplf_input.py x.out
4 - You now have a QCIO directory which contains the wave function data.
5 - Run eplf to get a cube file
Web Site:
http://eplf.sourceforge.net
Author:
Anthony Scemama, LCPQ-IRSAMC, CNRS-Universite Paul Sabatier
scemama@irsamc.ups-tlse.fr
http://sourceforge.net/userapps/mediawiki/scemama