Some Guidelines for Assignments

(1) Use a spreadsheet for all your calculations. Cut and paste total energies from your output into your spreadsheet (copying total energies by hand is a major source of error that is hard to find). Enter conversion factors only once (typo’s in conversion factors are the other major source of error). Use formulas to calculate relative energies from the total energies (don’t copy or retype any of the numbers since this causes more errors). Use formatting to display the correct number of decimal places.

(2) Report total energies in atomic units to 5 or 6 decimal places (I do not want to see ANY total energies in kcal/mol or kJ/mol)

(3) Provide archive entries for ALL energies and structures reported in the assignment (if something went wrong, it is easy for me to check the archive entry to figure out what you did) (it may also be good to include your spreadsheet)

(4) Report relative energies in kcal/mol to 1 decimal place unless otherwise instructed (I do not want to see ANY relative energies in atomic units; if you work in kJ/mol, please also provide the values in kcal/mol to make it easier for me to grade)

(5) Report orbital energies in eV, ionization potentials and electron affinities in eV or kcal/mol, vibrational frequencies in cm^-1, etc. (i.e. when not using atomic units, use the conventional units used by experimentalists for the quantity, and give the conversion factor)

(6) For reviews of papers, please attach a COPY of the paper (I often do not have internet access when I have time to grade assignments)