Références
403
191. M. Reed and B. Simon, Methods of modern mathematical physics II. Fourier
analysis and self-adjointness, Academic Press 1975.
192. M. Reed and B. Simon, Methods of modern mathematical physics III. Scattering
theory, Academic Press 1979.
193. M. Reed and B. Simon, Methods of modern mathematical physics - IV : Analysis of operators, Academic Press 1978.
194. D. Rinaldi, M.F. Ruiz-Lopez and J-L. Rivail, Ab initio SCF calculations on
electrostatically solvated molecules using a deformable three axes ellipsoidal cavity, J. Chem. Phys. 78 (1983) 834–838.
195. J.L. Rivail, Eléments de chimie quantique, 2
e édition, InterEditions/CNRS Editions 1994.
196. C.C.J. Roothaan, New developments in molecular orbital theory, Rev. Mod.
Phys. 23 (1951) 69–89.
197. D.H. Rouvray, Predicting chemistry from topology, Sci. Amer. 255 (1986) 40–
47.
198. D.F. Feller and and K. Ruedenberg, Systematic approach to extended eventempered orbital bases for atomic and molecular calculations, Theoret. Chim.
Acta 52 (1979) 231–251.
199. J. Sadlej, Semi-empirical methods of quantum chemistry, Horwood 1985.
200. J.M. Sanz-Serna and M. P. Calvo, Numerical Hamiltonian Problems, Chapman
and Hall, 1994.
201. V.R. Saunders and I.H. Hillier, A "level-shifting" method for converging closed
shell Hartree-Fock wave functions, Int. J. Quantum Chem. 7 (1973) 699–705.
202. H.B. Schlegel and J.J.W. McDouall, Do you have SCF stability and convergence
problems ?, Computational Advances in Organic Chemistry, C. Ögretir and I.G.
Csizmadia (eds.), Kluwer Academic 1991, 167–185.
203. L.S. Schulman, Techniques and applications of path integration, Wiley 1981.
204. E. Schwegler and M. Challacombe, Linear scaling computation of the Fock
matrix, Theor. Chem. Acc. 104 (2000) 344–349.
205. G.A. Segal, Semiempirical methods of electronic structure calculations, in 2
volumes, Plenum 1977.
206. A. Severo Pereira Gomes and R. Custodio, Exact Gaussian expansions of
Slater-type atomic orbitals, J. Comput. Chem. 23 (2002) 1007–1012.
207. I. Shavitt and M. Karplus, Gaussian-transform method for molecular integrals.
I. Formulation for energy integrals, J. Chem. Phys. 43 (1965) 398–414.
208. R. Shepard, The Multiconfiguration self-consistent field method, Adv. Chem.
Phys. 69 (1987) 63–200.
209. R. Shepard, Elimination of the diagonalization bottleneck in parallel direct-SCF
methods, Theor. Chim. Acta 84 (1993) 343–351.
210. S. Shi and H. Rabitz, Optimal control of selectivity of unimolecular reactions
via an excited electronic state with designed lasers, J. Chem. Phys. 97 (1992)
276–287.
211. J. P. Solovej, Universality in the Thomas-Fermi-von Weizsäcker model of atoms
and molecules, Comm. Math. Phys. 129 (1990) 561–598.
403
191. M. Reed and B. Simon, Methods of modern mathematical physics II. Fourier
analysis and self-adjointness, Academic Press 1975.
192. M. Reed and B. Simon, Methods of modern mathematical physics III. Scattering
theory, Academic Press 1979.
193. M. Reed and B. Simon, Methods of modern mathematical physics - IV : Analysis of operators, Academic Press 1978.
194. D. Rinaldi, M.F. Ruiz-Lopez and J-L. Rivail, Ab initio SCF calculations on
electrostatically solvated molecules using a deformable three axes ellipsoidal cavity, J. Chem. Phys. 78 (1983) 834–838.
195. J.L. Rivail, Eléments de chimie quantique, 2
e édition, InterEditions/CNRS Editions 1994.
196. C.C.J. Roothaan, New developments in molecular orbital theory, Rev. Mod.
Phys. 23 (1951) 69–89.
197. D.H. Rouvray, Predicting chemistry from topology, Sci. Amer. 255 (1986) 40–
47.
198. D.F. Feller and and K. Ruedenberg, Systematic approach to extended eventempered orbital bases for atomic and molecular calculations, Theoret. Chim.
Acta 52 (1979) 231–251.
199. J. Sadlej, Semi-empirical methods of quantum chemistry, Horwood 1985.
200. J.M. Sanz-Serna and M. P. Calvo, Numerical Hamiltonian Problems, Chapman
and Hall, 1994.
201. V.R. Saunders and I.H. Hillier, A "level-shifting" method for converging closed
shell Hartree-Fock wave functions, Int. J. Quantum Chem. 7 (1973) 699–705.
202. H.B. Schlegel and J.J.W. McDouall, Do you have SCF stability and convergence
problems ?, Computational Advances in Organic Chemistry, C. Ögretir and I.G.
Csizmadia (eds.), Kluwer Academic 1991, 167–185.
203. L.S. Schulman, Techniques and applications of path integration, Wiley 1981.
204. E. Schwegler and M. Challacombe, Linear scaling computation of the Fock
matrix, Theor. Chem. Acc. 104 (2000) 344–349.
205. G.A. Segal, Semiempirical methods of electronic structure calculations, in 2
volumes, Plenum 1977.
206. A. Severo Pereira Gomes and R. Custodio, Exact Gaussian expansions of
Slater-type atomic orbitals, J. Comput. Chem. 23 (2002) 1007–1012.
207. I. Shavitt and M. Karplus, Gaussian-transform method for molecular integrals.
I. Formulation for energy integrals, J. Chem. Phys. 43 (1965) 398–414.
208. R. Shepard, The Multiconfiguration self-consistent field method, Adv. Chem.
Phys. 69 (1987) 63–200.
209. R. Shepard, Elimination of the diagonalization bottleneck in parallel direct-SCF
methods, Theor. Chim. Acta 84 (1993) 343–351.
210. S. Shi and H. Rabitz, Optimal control of selectivity of unimolecular reactions
via an excited electronic state with designed lasers, J. Chem. Phys. 97 (1992)
276–287.
211. J. P. Solovej, Universality in the Thomas-Fermi-von Weizsäcker model of atoms
and molecules, Comm. Math. Phys. 129 (1990) 561–598.