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