Moller-Plesset perturbation theory gradients

Schultz, M., Werner, H-J., Lindh, R., Manby, F. (2004). Analytical energy gradients for local second-order Moller-Plesset perturbation theory using density fitting approximations. /. Chem. Phys. 121,737-750. 

Over the decade 1995-2005, ab initio quantum chemistry has become an important tool in studying imidazole derivatives. Two highly productive approaches are often utilized for the calculations the wave function-based methods (e.g., Hartree-Fock theory and second-order Moller-Plesset perturbation theory (MP2)) and the density functional theory (DFT) based methods (e.g., gradient-corrected (BLYP) and hybrid (B3LYP) methods). 

P. Pulay and S. Ssebo, Theor. Chim. Acta, 69,357 (1986). Orbital-Invariant Formulation and Second-Order Gradient Evaluation in Moller-Plesset Perturbation Theory. 

Hattig, C., A. Hellweg, and A. Kohn. Distributed memory parallel implementation of energies and gradients for second-order Moller-Plesset perturbation theory with the resolution-of-the-identity approximation. Phys. Chem. Chem. Phys. 8 1159-1169, 2006. 

Pulay, R, and S. Saebo. Orbital-invariant formulation and second-order gradient evaluation in Moller-Plesset perturbation theory. Theor. Chim. Acta 69 357-368, 1986. 

LDA - Local Density Approximation, N-LDA - gradient corrected LDA, (U)HF - (Unrestricted) Hartree-Focl CIS(D) - Configuration Interaction including Single (and Double) excitations, MP2(3 or 4) - second (third or fourth) order Moller-Plesset perturbation theory, MBPT - Ntoy Body Perturbation Theory... 

N-LDA - gradient corrected LDA, MP3 - third order Moller-Plesset perturbation theory,... 

Second-Order Gradient Evaluation in Moller-Plesset Perturbation Theory. 

R. A. DiStasio, Jr. R. P. Steele, Y. M. Rhee, Y. Shao, and M. Head-Gordon, J. Comput. Chem., 28, 839-859 (2007). An Improved Algorithm for Analytical Gradient Evaluation in Resolution-of-the-Identity Second-Order Moller-Plesset Perturbation Theory Application to Alanine Tetrapeptide Conformational Analysis. 

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