| 1.an outline of what computational chemistry is all about 1.1 what you can do with computational chemistry, 1.2 the tools of computational chemistry 1.3 putting it all together 1.4 the plulosophy of computational chemistry 1.5 summary references easier questions harder questions 2.the concept of the potential energy surface 2.1 perspective 2.2 stationary points 2.3 the born-oppenheimer approximation 2.4 geometry optimization |
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