Local self-consistent field method

Thdry, V., Rinaldi, D., Rivail, J.-L., Maigret, B., and Ferenczy, G. G. 1994. Quantum Mechanical Computations on Very Large Molecular Systems The Local Self-consistent Field Method , J. Comput. Chem., 15, 269. 

V. Thery, D. Rinaldi, J. L. Rivail, B. Maigret and G. G. Ferenczy, Quantum-mechanical computations on very large molecular-systems - the local self-consistent-field method, J. Comput. Chem., 15 (1994) 269-282. 

Assfeld X, JL Rivail (1996) Quantum chemical computations on parts of large molecules The ab initio local self consistent field method. Chem. Phys. Lett. 263 (1-2) 100-106... 

Gorb LG, Rivail JL, Thery V, Rinaldi D (1996) Modification of the local self-consistent field method for modeling surface reactivity of covalent solids, Int J Quant Chem 60 313—324... 

Abstract Hybrid methods, combining the accuracy of Quantum Mechanics and the potency of Molecular Mechanics, the so-called QM/MM methods, arise from the desire of theoretician chemists to study electronic phenomena in large molecular systems. In this contribution, a focus, on the Physics and Chemistry on which theses methods are based on, is given. The advantages, flaws, and limitations of each type of methods are exposed. A special emphasis is put on the Local Self-Consistent Field method, developed in our group. The latest developments are detailed and illustrated by chosen examples. 

Monari A, Rivail J-L, Assfeld X (2013) Theoretical modelling of large molecular systems. Advances in the local self consistent field method for mixed quantum mechanics/molecular mechanics calculations. Acc Chem Res 46 596-603... 

Ferre N, Assfeld X (2002) Application of the local self-consistent-field method to core-ionized and core-excited molecules, polymers, and proteins true orthogonalify between ground and excited states. J Chem Phys 117 4119-4125... 

In this section results obtained both with the widely used link atom approach and with the newly implemented Huzi-naga equation-based local self-consistent field method are presented. Both QM/MM boundary methods were tested to model typical applications of hybrid methods. However,... 

The Non Empirical Local Self Consistent Field Method Application to Quantum Mechanics/Molecular Mechanics (QM/MM) Modeling of Large Biomolecular Systems... 

The Non Empirical Local Self Consistent Field Method. .. 

In this paper we present an overview of the various strategies developed to insert a quantum computation on the chemically active part of a large system into a molecular mechanical description, leading to the so-called QM/MM approaches, with a particular emphasis on the Local Self Consistent Field method developed in our group. 

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