Babu, K. ; Gadre, Shridhar R. (2003) Ab initio quality one-electron properties of large molecules: development and testing of molecular tailoring approach Journal of Computational Chemistry, 24 (4). pp. 484-495. ISSN 0192-8651
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Official URL: http://onlinelibrary.wiley.com/doi/10.1002/jcc.102...
Related URL: http://dx.doi.org/10.1002/jcc.10206
Abstract
The development of a linear-scaling method, viz. "molecular tailoring approach" with an emphasis on accurate computation of one-electron properties of large molecules is reported. This method is based on fragmenting the reference macromolecule into a number of small, overlapping molecules of similar size. The density matrix (DM) of the parent molecule is synthesized from the individual fragment DMs, computed separately at the Hartree-Fock (HF) level, and is used for property evaluation. In effect, this method reduces the O(N3) scaling order within HF theory to an n.O(N'3) one, where n is the number of fragments and N', the average number of basis functions in the fragment molecules. An algorithm and a program in FORTRAN 90 have been developed for an automated fragmentation of large molecular systems. One-electron properties such as the molecular electrostatic potential, molecular electron density along with their topography, as well as the dipole moment are computed using this approach for medium and large test chemical systems of varying nature (tocopherol, a model polypeptide and a silicious zeolite). The results are compared qualitatively and quantitatively with the corresponding actual ones for some cases. This method is also extended to obtain MP2 level DMs and electronic properties of large systems and found to be equally successful.
Item Type: | Article |
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Source: | Copyright of this article belongs to John Wiley and Sons, Inc. |
Keywords: | Linear Scaling Methods; Molecular Tailoring Approach; Molecular Orbital Calculations on Large Molecules; Electrostatic Potential; Electron Density; Topography |
ID Code: | 10375 |
Deposited On: | 04 Nov 2010 05:51 |
Last Modified: | 31 May 2011 09:37 |
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