期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 24, 期 4, 页码 484-495出版社
JOHN WILEY & SONS INC
DOI: 10.1002/jcc.10206
关键词
linear scaling methods; molecular tailoring approach; molecular orbital calculations on large molecules; electrostatic potential; electron density; topography
The development of a linear-scaling method, viz. molecular tailoring approach with an emphasis on accurate computation of one-electron proper-ties 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(N-3) 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 proper-ties 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. (C) 2003 Wiley Periodicals, Inc.
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