Bricogne Acta A40 410 1984 Bricogne Acta Cryst. (1974). A30, 395-405 Hartree American Journal of Physics -- February 1958 -- Volume 26, Issue 2, pp. 135-136 The wave mechanics of an atom with a non-Coulomb central field. Part I. Theory and methods DR Hartree - Proc. Cambridge Philos. Soc, 1928 RAF Chem Phys Lett 116 39 1985 RAF J Chem Phys 85 1462 1986 RAF J Chem Phys 86 3522 1987 RAF J Phys Chem 92 3091 1988 RAF JCP 92 1163 1990 RAF JCP 92 7488 1990 RAF JCP 93 3397 1990 Orszag Stud Appl Math 51 253 1972, 50 293 1971 Phys Rev Lett 26 1100 1971 Gottlieb Orszag Spectral Methods SIAM 1977 @article{ kk83, author = "D. Kosloff and R. Kosloff", journal = jcph, volume = { 52 }, pages = 35, year = 1983} % PS @article{ k85, author = "R. Kosloff", journal = jpc, volume = { 92 }, pages = 2087, year = 1983} % PS author = "J. C. Light and I. P. Hamilton and J. V. Lill", journal = jcp, volume = { 82 }, pages = 1400, year = 1985} author = "A. C. Peet", journal = jcp, volume = { 90 }, pages = 4363, year = 1989} author = "R. Fournier and J. Andzelm and D. R. Salahub", journal = jcp, volume = { 90 }, pages = 6371, year = 1989} % DFT author = "J. Andzelm and E. Wimmer", journal = jcp, volume = { 96 }, pages = 1280, year = 1992} % DFT author = "M. {Head-Gordon} and J. A. Pople", journal = jcp, volume = { 89 }, pages = 5777, year = 1988} pople int j quant chem author = "T. H. {Dunning, Jr.}", journal = jcp, volume = { 53 }, pages = 2823, year = 1970} % Gaussian basis functions for use in molecular calculations. % I. Contraction of (9s5p) atomic basis sets for the first-row atoms @article{ d71, author = "T. H. {Dunning, Jr.}", journal = jcp, volume = { 55 }, pages = 716, year = 1971} % Gaussian basis functions for use in molecular calculations. % III. Contraction of (10s6p) atomic basis sets for the first-row atoms @article{ d89, author = "T. H. {Dunning, Jr.}", journal = jcp, volume = { 90 }, pages = 1007, year = 1989} % Gaussian basis sets for use in correlated molecular calculations. % I. The atoms boron through neon and hydrogen Roothaan Rev Mod Phys 23 69 1951 Hall Proc R Soc London Ser A 205 541 1951 Pople JCP 56 2257 Pople Int J Quantum Chem Symp 13 225 1979 Conrad Chem Phys Lett 45 595 1977 Brunger Science 1987 Jones Acta Cryst. (1996). D52, 833 Brunger 1: Q Rev Biophys. 1993 Feb;26(1):49-125. Navaza Acta A43 645 1987 Lamzin Meth Enzymol 277 269 1997 Jones Meth Enz 227(?) 269 1997 Greer Meth Enz 115 206 1985 Dodson EMBO J 13 1495 1994 Ten Eyck! Diamond Acta a27 1971 436 Rossmann Chapman Acta A51 69 1995 Tronrud Jones Rice Meth Enzymol @Article{becke86, author = { A.~D. Becke }, title = { Density functional calculations of molecular bond energies }, journal = jcp, volume = { 84 }, pages = { 4524--4529 }, year = { 1986 } } @Article{becke88a, author = { A.~D. Becke }, title = { A multicenter numerical integration scheme for polyatomic molecules }, journal = jcp, volume = { 88 }, pages = { 2547--2553 }, year = { 1988 } } @Article{becke88b, author = { A.~D. Becke }, title = { Density-functional exchange-energy approximation with correct asymptotic behavior }, journal = pra, year = { 1988 }, volume = { 38 }, number = { 6 }, pages = { 3098--3100 } } @article{becke89a, author = { A.~D. Becke }, title = { }, journal = ijqcs, volume = { 23 }, pages = { 599 }, year = { 1989 } } @InProceedings{becke89b, author = { A.~D. Becke }, editor = "D. Salahub and M. Zerner", booktitle = "The Challenge of $d$ and $f$ electrons: Theory and Computation", series = "ACS Symp. Ser.", volume = "394", pages = { 166 }, year = { 1989 } } @Article{becke92, author = { A.~D. Becke }, title = { Density-functional thermochemistry. I. The effect of the exchange-only gradient correction }, journal = jcp, volume = { 96 }, pages = { 2155--2160 }, year = { 1992 } } % * International Tables for X-ray Crystallography, Vol.IV, (1974), Kynoch Press. % * Ten Eyck, L.F., Acta Cryst., (1977), A33, 486. % * Bruenger, A.T., Nature 355, 472-4 (1992) % * International Tables for Crystallography, vol. C, (1995), Kluwer. % * "Refinement of protein structures", Proceedings of the Daresbury Study Weekend 15-16 November, 1980 (Compiled by P.S. Machin, J.W. Campbell and M. Elder).