NDLI: Tailoring approach for obtaining molecular orbitals of large systems$^{#}$

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Journal of Chemical Sciences : Volume 123

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Tailoring approach for obtaining molecular orbitals of large systems$^{#}$

Content Provider	Springer Nature Link
Author	RAHALKAR, ANUJA P GADRE, SHRIDHAR R
Copyright Year	2012
Abstract	Molecular orbitals (MO’s) within Hartree-Fock (HF) theory are of vital importance as they provide preliminary information of bonding and features such as electron localization and chemical reactivity. The contemporary literature treats the Kohn–Sham orbitals within density functional theory (DFT) equivalently to the MO’s obtained within HF framework. The high scaling order of ab initio methods is the main hurdle in obtaining the MO’s for large molecular systems. With this view, an attempt is made in the present work to employ molecular tailoring approach (MTA) for obtaining the complete set of MO’s including occupied and virtual orbitals, for large molecules at HF and B3LYP levels of theory. The energies of highest occupied and lowest unoccupied molecular orbitals, and hence the band gaps, are accurately estimated by MTA for most of the test cases benchmarked in this study, which include π-conjugated molecules. Typically, the root mean square errors of valence MO’s are in range of 0.001 to 0.010 a.u. for all the test cases examined. MTA shows a time advantage factor of 2 to 3 over the corresponding actual calculation, for many of the systems reported. Graphical Abstract Molecular tailoring approach, a fragment-based method, is employed for obtaining the complete set of MOs, for large molecular systems, without performing the calculation on the whole system. The benchmarks are performed on the diverse molecules including π-conjugated systems at HF and DFT levels of theory.
Starting Page	149
Ending Page	158
Page Count	10
File Format	PDF
ISSN	09743626
Journal	Journal of Chemical Sciences
Volume Number	124
Issue Number	1
e-ISSN	09737103
Language	English
Publisher	Springer-Verlag
Publisher Date	2012-03-22
Publisher Institution	Indian Academy of Sciences
Publisher Place	India
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Molecular orbitals orbital energies highest occupied molecular orbital (HOMO) lowest unoccupied molecular orbital (LUMO) band gap molecular tailoring approach Hartree-Fock (HF) theory density functional theory (DFT) Chemistry/Food Science
Content Type	Text
Resource Type	Article
Subject	Chemistry

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