From NWChem
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Gets Around
Threads 18
Posts 133
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| 4:16:57 PM PDT - Wed, Jun 11th 2014 |
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I think you want to set PYTHONHOME =/usr on your system. In the generated makefile.h the library location is actually
$(PYTHONHOME)/lib64/python$(PYTHONVERSION)/config/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE)
Once you set PYTHONHOME to /usr that should expand to
/usr/lib64/python2.6/config/libpython2.6.a
If that .a file actually exists on your system you should be fine; otherwise you may have to hack makefile.h after it is generated. I have to alter the Python library location in makefile.h after it is generated on newer Ubuntu and Debian systems because the library directory layout no longer matches what NWChem expects.
Another thing I noticed: you have EXPORT MRCC_THEORY=TRUE like the Compiling NWchem wiki page tells you: http://www.nwchem-sw.org/index.php/Compiling_NWChem
That wiki page is in error. If you want MRCC capabilities you need to set MRCC_METHODS instead of MRCC_THEORY, like it says (correctly) in the MRCC section of the TCE documentation: http://www.nwchem-sw.org/index.php/Release64:TCE
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