From: Paulo E. A. <pau...@ci...> - 2010-02-25 13:19:19
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Hello, I have been using cclib for my parsers and just noticed something odd about GAMESS-US files with MP2 calculations. According to http://cclib.sourceforge.net/wiki/index.php/Parsed_Data and http://cclib.sourceforge.net/wiki/index.php/Mpenergies this is available for GAMESS-US output files. The problem is that I cannot access this information. The logging after parsing the file does not show any mpenergies and consequently when I try to use it I get an error AttributeError: 'ccData' object has no attribute 'mpenergies' Is there something which I am missing here ? ===begin code snippet myfile = ccopen("mp2.out") data = myfile.parse() print data.mpenergies ===end code snippet Thanks a lot -- Paulo E. Abreu Professor Auxiliar Departamento de Química Faculdade de Ciências e Tecnologia da Universidade de Coimbra |