Are the program packages for molecular structure calculations really black boxes?

Abstract

In this communication it is shown that the widely held opinion that compact program packages for quantum-mechanical calculations of molecular structure can safely be used as black boxes is completely wrong. In order to illustrate this, the results of computations of equilibrium bond lengths, vibrational frequencies and dissociation energies for all homonuclear diatomic molecules involving the atoms from the first two rows of the Periodic Table, performed using the Gaussian program package are presented. It is demonstrated that the sensible use of the program requires a solid knowledge of quantum chemistry.

Keywords

• molecular structure calculations
• gaussian
• dissociation energy