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Fast and accurate procedure to perform SCF or DFT calculation for large molecules

Authors
  • Pakiari, Ali H.1
  • Salarhaji, M.1
  • 1 Shiraz University, Shiraz, 7194684795, Iran , Shiraz (Iran)
Type
Published Article
Journal
Journal of Molecular Modeling
Publisher
Springer-Verlag
Publication Date
Mar 27, 2021
Volume
27
Issue
4
Identifiers
DOI: 10.1007/s00894-021-04723-2
Source
Springer Nature
Keywords
License
Yellow

Abstract

The roadblock on the way to perform the quantum mechanical calculation as the “SCF or DFT” method for some molecules such as drugs, biological molecules, and so on is that these molecules are too large to study. They need a computer with a large amount of system memory and a very fast CPU. Therefore, we are looking for an entirely quantum-mechanical procedure to study the electronic properties of a large molecule with considerable saving computational time and acceptable accuracy. This procedure is based on searching for the active parts of a molecule, which are essentially HOMO and LUMO parts and their surroundings, and is called truncated molecule (TM) in this manuscript. To this end, at first, this procedure is inspected for Mn-complex, due to the availability of its experimental UV spectra. The calculation of the UV spectrum for TM part of Mn-complex shows λmax = 355.64 nm, while experimental UV spectra is λmax = 334.31 nm, and the corresponding theoretical value for the original molecule reveals λmax = 346.99 nm. The CPU time for the original molecule is 448,045 s that is reduced to 101,555 s for TM with acceptable accuracy (the CPU ratio is 4.41). Furthermore, this procedure is also tested for one of the sequences of A-chain of insulin, Docetaxel (drug molecule), and Taxol (drug molecule); the acceptable resemblance between UV spectra of the original and TM molecule is obtained. The computational time is reduced with a ratio of 3.59, 2.44, and 1.69, respectively.

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