Ab initio quality one‐electron properties of large molecules: Development and testing of molecular tailoring approach
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[1] W. G. Richards,et al. Rapid evaluation of shape similarity using Gaussian functions , 1993, J. Chem. Inf. Comput. Sci..
[2] Li,et al. Density-matrix electronic-structure method with linear system-size scaling. , 1993, Physical review. B, Condensed matter.
[3] Gustavo E. Scuseria,et al. A quantitative study of the scaling properties of the Hartree–Fock method , 1995 .
[4] Paul G. Mezey,et al. Ab Initio Quality Electron Densities for Proteins: A MEDLA Approach , 1994 .
[5] R. Mcweeny. Perturbation Theory for the Fock-Dirac Density Matrix , 1962 .
[6] Yang,et al. Direct calculation of electron density in density-functional theory. , 1991, Physical review letters.
[7] S. Goedecker. Linear scaling electronic structure methods , 1999 .
[8] Darrin M. York,et al. Electronic structure properties of solvated biomolecules: A quantum approach for macromolecular characterization , 2000 .
[9] R. Bader. Atoms in molecules : a quantum theory , 1990 .
[10] S. L. Dixon,et al. Semiempirical molecular orbital calculations with linear system size scaling , 1996 .
[11] Shridhar R. Gadre,et al. Molecular Tailoring Approach for Simulation of Electrostatic Properties , 1994 .
[12] Mark S. Gordon,et al. General atomic and molecular electronic structure system , 1993, J. Comput. Chem..
[13] Michael J. Frisch,et al. Achieving Linear Scaling for the Electronic Quantum Coulomb Problem , 1996, Science.
[14] Paul G. Mezey,et al. Ab initio quality properties for macromolecules using the ADMA approach , 2003, J. Comput. Chem..
[15] Alistair P. Rendell,et al. The Potassium Ion Channel: Comparison of Linear Scaling Semiempirical and Molecular Mechanics Representations of the Electrostatic Potential , 2001 .
[16] Weitao Yang,et al. A density‐matrix divide‐and‐conquer approach for electronic structure calculations of large molecules , 1995 .
[17] Shridhar R. Gadre,et al. Development of a restricted Hartree—Fock program INDMOL on PARAM: A highly parallel computer , 1993, J. Comput. Chem..
[18] Paul G. Mezey,et al. Macromolecular density matrices and electron densities with adjustable nuclear geometries , 1995 .
[19] Daw. Model for energetics of solids based on the density matrix. , 1993, Physical review. B, Condensed matter.
[20] C. Carter,et al. Active Species for the Ground-State Complex of Cytidine Deaminase: A Linear-Scaling Quantum Mechanical Investigation , 1998 .
[21] Warren J. Hehre,et al. AB INITIO Molecular Orbital Theory , 1986 .
[22] S. R. Gadre,et al. Molecular electrostatics. A comprehensive topographical approach , 1992 .
[23] C. F. Matta. Theoretical Reconstruction of the Electron Density of Large Molecules from Fragments Determined as Proper Open Quantum Systems: The Properties of the Oripavine PEO, Enkephalins, and Morphine , 2001 .
[24] Kenneth M. Merz,et al. Fully Quantum Mechanical Description of Proteins in Solution. Combining Linear Scaling Quantum Mechanical Methodologies with the Poisson−Boltzmann Equation , 1999 .
[25] Paul G. Mezey,et al. Ab Initio-Quality Electrostatic Potentials for Proteins: An Application of the ADMA Approach , 2002 .
[26] David L. Beveridge,et al. Approximate molecular orbital theory , 1970 .
[27] K. Merz,et al. Implementation and Testing of a Frozen Density Matrix−Divide and Conquer Algorithm , 1999 .
[28] Gustavo E. Scuseria,et al. Linear Scaling Density Functional Calculations with Gaussian Orbitals , 1999 .
[29] Matt Challacombe,et al. A simplified density matrix minimization for linear scaling self-consistent field theory , 1999 .
[30] S. L. Dixon,et al. Fast, accurate semiempirical molecular orbital calculations for macromolecules , 1997 .
[31] F. Escudero,et al. Atoms in molecules , 1982 .
[32] P. Schleyer. Encyclopedia of computational chemistry , 1998 .
[33] Kenneth M. Merz,et al. Divide and Conquer Interaction Energy Decomposition , 1999 .
[34] J. Almlöf,et al. Principles for a direct SCF approach to LICAO–MOab‐initio calculations , 1982 .
[35] Michael J. Frisch,et al. Achieving linear scaling in exchange-correlation density functional quadratures , 1996 .