, as defined by the
Schroedinger equation,
Spartan brings together many of the more successful methods developed over the last few decades for performing quantum mechanical calculations. It is exceedingly convenient to be able to have several distinct and often complementary methods available, especially when you consider that only a few years ago, most of these methods could only be performed on supercomputers.
What does it mean to perform a quantum mechanical calculation? Essentially,
it means to solve the Schroedinger equation for a particular molecule. Recall
that the wavefunction , as defined by the
Schroedinger equation,
in principle contains all the information you need to know about an object. The
problem with the Schroedinger equation is two-fold. First of all, it is
impossible to solve it for all but the simplest objects (like hydrogen atoms and
molecules). Second, once you have solved it, the information you seek is not
necessarily present in a convenient form. is
a mathematical function, and often the kind of information we want is as much
visual as numerical: What is the most stable geometry for this molecule? What
are the equilibrium bond lengths and angles? What does the highest occupied
molecular orbital (HOMO) look like? And so on (written by Dr. Donald Cotter).
This tutorial will you how Spartan can be used to solve three different types of problems.
