LCPQ/eplf: Computes the Electron Pair Localization Function - eplf

Computes the Electron Pair Localization Function

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Anthony Scemama 4a6ce8c3d8 Accelerated gaussian product		2009-12-21 23:39:00 +01:00
bin	Accelerated gaussian product	2009-12-21 23:39:00 +01:00
rpm	added eplf_input.py	2009-06-19 11:38:23 +02:00
src	Accelerated gaussian product	2009-12-21 23:39:00 +01:00
test	Accelerated gaussian product	2009-12-21 23:39:00 +01:00
EZFIO.tar.gz	Added to_cube.py	2009-12-04 16:14:23 +01:00
LICENSE	Preparation for SourceForge	2009-09-29 13:42:56 +02:00
Makefile	Added to_cube.py	2009-12-04 16:14:23 +01:00
README	ELF added	2009-10-29 18:57:46 +01:00
configure	Bug in to_ezfio.py	2009-12-04 11:14:58 +01:00
configure.ac	Introduced templates	2009-12-09 23:28:19 +01:00
eplf.config	Added to_cube.py	2009-12-04 16:14:23 +01:00
make.config.in	Improved Makefile and configure	2009-12-04 10:42:19 +01:00
version	Improved Makefile and configure	2009-12-04 10:42:19 +01:00

README

+==============================================================================+
|                                  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