Comments on the molecular geometry of ferrocene: The dangers of using quantum chemistry programs as black boxes.

Jason Martin Jon Baker Peter Pulay Comments on the molecular geometry of ferrocene: The dangers of using quantum chemistry programs as black boxes. 881-883 2009 30 Journal of Computational Chemistry 6 http://dx.doi.org/10.1002/jcc.21106 db/journals/jcc/jcc30.html#MartinBP09