Ab initio quality one-electron properties of large molecules : development and testing of molecular tailoring approach
Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 24: 484-495, 2003
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 24(2003), 4 vom: 01. März, Seite 484-95 |
|---|---|
| 1. Verfasser: | |
| Weitere Verfasser: | |
| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2003
|
| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't Peptides Silicon Compounds Tocopherols R0ZB2556P8 |
| Zusammenfassung: | Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 24: 484-495, 2003 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(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 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 |
|---|---|
| Beschreibung: | Date Completed 28.07.2003 Date Revised 16.11.2017 published: Print Citation Status MEDLINE |
| ISSN: | 1096-987X |