Hi everybody! I'm an undergraduate italian student. I'm new in the field of computational chemistry.
I would like to develop a UV-Vis spectra generator from Dalton output for my thesis. If i manage to use .cml filetype for input I could extent the script for a lot of QC softwares. I tried to convert a .log Gaussian output file containing UV-Vis information in *.cml using openbabel to understand the structure of this information but output doesn't contain any excitation energies and oscillator strengths. I ask you if this feature is implemented or not and if I could achieve this goal in another way. Thank you. -- View this message in context: http://forums.openbabel.org/UV-Vis-inormation-in-cml-files-tp4656102.html Sent from the General discussion mailing list archive at Nabble.com. ------------------------------------------------------------------------------ Everyone hates slow websites. So do we. Make your web apps faster with AppDynamics Download AppDynamics Lite for free today: http://p.sf.net/sfu/appdyn_d2d_mar _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
