PROGRESS WITH BERTHA: A RELATIVISTIC ATOMIC AND MOLECULAR STRUCTURE PACKAGE
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[1] William F. Meggers,et al. Quantum Theory of Atomic Structure , 1960 .
[2] E. Davidson,et al. One- and two-electron integrals over cartesian gaussian functions , 1978 .
[3] A. D. McLean,et al. RELATIVISTIC EFFECTS ON RE AND DE IN AGH AND AUH FROM ALL-ELECTRON DIRAC HARTREE-FOCK CALCULATIONS , 1982 .
[4] I. P. Grant,et al. Matrix representation of operator products , 1984 .
[5] I. Grant. Variational methods for Dirac wave equations , 1986 .
[6] H. Quiney,et al. The Dirac equation in the algebraic approximation , 1987 .
[7] I. P. Grant,et al. The Dirac equation in the algebraic approximation. V. Self-consistent field studies including the Breit interaction , 1987 .
[8] A. Becke. A multicenter numerical integration scheme for polyatomic molecules , 1988 .
[9] H. Quiney,et al. Foundations of the Relativistic Theory of Atomic and Molecular Structure , 1988 .
[10] T. H. Dunning. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .
[11] U. Kaldor,et al. Many-Body Methods in Quantum Chemistry , 1989 .
[12] I. P. Grant,et al. Relativistic many-body perturbation theory using analytic basis functions , 1990 .
[13] I. P. Grant,et al. Relativistic atomic structure and electron–atom collisions , 1991 .
[14] Lucas Visscher,et al. RELATIVISTIC QUANTUM-CHEMISTRY - THE MOLFDIR PROGRAM PACKAGE , 1994 .
[15] B. Fricke,et al. A new version of the program TSYM generating relativistic molecular symmetry orbitals for finite double point groups , 1996 .
[16] Eric Schwegler,et al. Fast assembly of the Coulomb matrix: A quantum chemical tree code , 1996 .
[17] Trygve Helgaker,et al. Principles of direct 4-component relativistic SCF: application to caesium auride , 1997 .
[18] I. P. Grant,et al. RELATIVISTIC CALCULATION OF ELECTROMAGNETIC INTERACTIONS IN MOLECULES , 1997 .
[19] H. Quiney,et al. AB INITIO DIRAC-HARTREE-FOCK CALCULATIONS OF CHEMICAL PROPERTIES AND PT-ODD EFFECTS IN THALLIUM FLUORIDE , 1998 .
[20] Harry M. Quiney,et al. Ab initio relativistic quantum chemistry: four-components good, two-components bad!* , 1998 .
[21] I. P. Grant,et al. Hyperfine and PT-odd effects in YbF , 1998 .
[22] I. P. Grant,et al. Relativistic, quantum electrodynamic and many-body effects in the water molecule , 1998 .
[23] H. Quiney,et al. Rayleigh-Ritz approximation of the Dirac operator in atomic and molecular physics , 2000 .
[24] I. P. Grant,et al. Application of relativistic theories and quantum electrodynamics to chemical problems , 2000 .
[25] Gg Balint-Kurti,et al. Lecture notes in Chemistry , 2000 .
[26] H. Quiney,et al. Two-electron relativistic corrections to the potential energy surface and vibration–rotation levels of water , 2001 .
[27] Kimihiko Hirao,et al. A new implementation of four-component relativistic density functional method for heavy-atom polyatomic systems , 2001 .
[28] Kimihiko Hirao,et al. A new computational scheme for the Dirac–Hartree–Fock method employing an efficient integral algorithm , 2001 .
[29] Kimihiko Hirao,et al. A highly efficient algorithm for electron repulsion integrals over relativistic four-component Gaussian-type spinors , 2002 .
[30] H. Quiney,et al. Relativistic density functional theory using Gaussian basis sets , 2002 .
[31] H. Quiney,et al. Higher-order relativistic corrections to the vibration–rotation levels of H2S , 2002 .
[32] B. Hess,et al. Relativistic effects in heavy-element chemistry and physics , 2003 .
[33] I. P. Grant,et al. Conventional and unconventional techniques in quantum chemistry , 2004 .
[34] Loriano Storchi,et al. Parallelization of a relativistic DFT code , 2004, Future Gener. Comput. Syst..
[35] Igor I. Sobelman,et al. Theory of Atomic Spectra , 2006 .