General Aspects of Quantum Chemistry and Electronic Structure Calculations

General Aspects of Quantum Chemistry and Electronic Structure Calculations 

The aim of this section is to discuss briefly (and incompletely) the main ideas and concepts involved in carrying out ab initio quantum-chemical electronic structure calculations. Good introductions into the conceptual and practical aspects of quantum chemistry can be found in many textbooks. The author s favorite books are those by Lowe and Jensen for their clear and practical approach. 

Electronic structure calculations as we will consider them here concentrate on solving the Schrddinger equation. This equation takes into account one of the main postulates of quantum mechanics, namely that of the wave-particle duality. All particles, in particular the very light ones such as the electrons, must be described in terms of a wave function, E. The square of this wave function gives the probability of finding the particle at a given position. In the time-independent Schrddinger equation, which we will consider here, E depends only on the location of all particles r, and is solved from  

---