Hello Developers, Gaussian usually prints more than one charge type in the .log file (Mulliken, ESP, Hirshfeld , etc) based on what is specified in the input file. Based on the current gaussformat.cpp:1259, it seems that only one charge type is added to the mol (the charge type that is the last one read from the .log file).
What I need is to read and store all the charge types. My concern is that if I add this feature, how it will affect other parts of the code or other tools, other places that the partial charges are used to calculate energy, for example. any comment? Best, Mohammad ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
