Advanced Quantum Chemistry I

"Advanced Quantum Chemistry" introduces the reader to modern wave function based ab initio methods. Part I is intended to guide the reader towards a deeper and detailed understanding of the formulas of closed-shell MP2 theory. Efficient working equations of MP2 are derived step by step using second quantization. The relation of MP2 to Rayleigh-Schroedinger perturbation theory is outlined. The rationale behind the well-known MP2 Hylleraas functional is discussed in detail. A sound knowledge of the MP2 working equations and their derivation can be seen as starting point for the understanding of explicitly correlated MP2 theory (MP2-F12).