I have a dream. That every advisor (supervisor) who gets a student to perform a computational chemistry calculation will have them read the following five papers. The papers are from a range of eras and with different emphasis. But, a common theme is the importance of calculations aiding concept development and being aware of the limitations these calculations.
Reading these papers should be like reading the road rules before you get your drivers license.
I list the papers in chronological order.
Present state of molecular structure calculations
C.A. Coulson (1960)
Quantum chemistry and its unachieved missions
Jean-Paul Malrieu (1998)
Is my chemical universe localized or delocalized? is there a future for chemical concepts?
Sason Shaik (2007)
Predicting Molecules - More realism , please!
Roald Hoffmann, Paul Schleyer, and Fritz Schaefer (2008)
Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed
John P. Perdew, Adrienn Ruzsinszky, Lucian Constantin, Jianwei Sun, and Gabor Csonka (2009)
I welcome alternative suggestions. Later I may write more about the individual papers and why I think they are important.