Resources

Resources for Atmospheric Chemistry

• Lists of Atmospheric Chemistry Websites – from York University and Karlsruhe Institute of Technology
• The MPI-Mainz UV/VIS Spectral Atlas of Gaseous Molecules of Atmospheric Interest
• JPL Data Evaluation – #19 is the latest
• IUPAC Gas Kinetics Committee – Summary Data only in pdf and postscript formats
• Rolf Sander’s Database of Henry’s Law Constants
• World Meteorological Organization
• Intergovernmental Panel on Climate Control

Software for Computational Chemistry

• CFOUR – Coupled-Cluster techniques for Computational Chemistry
• Donald Truhlar – Programs for quantum chemistry and kinetics; databases; basis sets, etc.
• Gaussian – quantum chemistry software (YouTube channel)
• gOpenMol (tutorial)
• Kintecus – Chemical kinetic modeling program with optional Excel interface
• MESMER– RRKM/Master Equation program
• Multiwell – RRKM/Master Equation program
• Orca – quantum chemistry program (Library of input files, DFT tutorial)
• Stuttgart relativistic pseudo-potentials

Resources for Learning and Using Computational Chemistry

• Application Guides from The Arctic University of Norway
• CASSCF (choosing the active space)  MOLCAS
• Chris Cramer’s Computational Chemistry Videos
• Computational Chemistry List – Web Page for the Discussion Group
• Coursera course on DFT
• NIST Computational Chemistry Comparison and Benchmark Data
  • Essentials of Statistical Thermodynamics
  • Search experimental data by molecular formula
• XSEDE
  • Course Catalog
  • Training
• Women in Theoretical Chemistry

The Elements – Lyrics and YouTube video of the Tom Lehrer classic