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INDO/X: A new semiempirical method for excited states of organic and biological molecules

he semiempirical method INDO/S is a well-known computational tool for calculating spectroscopic properties of molecular systems. This scheme has been modified and reparameterized using the TBE-2 benchmark excitation energies and oscillator strengths. The developed method referred to as INDO/X provides significant improvements over INDO/S. The mean absolute deviations of the INDO/X excitation energies relative to the TBE-2 data is 0.26 eV for singlet states and 0.33 eV for triplet states. The corresponding values for INDO/S are 0.56 and 0.64 eV. Also, the oscillator strengths estimated with INDO/X are in good agreement with the benchmark data. The proposed method is very fast and may be applied to large organic and biological molecules

This work has been supported by grants CTQ2011-26573 from Ministry of Science and Innovation, Spain (MICINN)

© Journal of Chemical Theory and Computation, 2014, vol. 10, núm. 11, p. 4950-4958

American Chemical Society (ACS)

Author: Voityuk, Alexander A.
Date: 2014
Abstract: he semiempirical method INDO/S is a well-known computational tool for calculating spectroscopic properties of molecular systems. This scheme has been modified and reparameterized using the TBE-2 benchmark excitation energies and oscillator strengths. The developed method referred to as INDO/X provides significant improvements over INDO/S. The mean absolute deviations of the INDO/X excitation energies relative to the TBE-2 data is 0.26 eV for singlet states and 0.33 eV for triplet states. The corresponding values for INDO/S are 0.56 and 0.64 eV. Also, the oscillator strengths estimated with INDO/X are in good agreement with the benchmark data. The proposed method is very fast and may be applied to large organic and biological molecules
This work has been supported by grants CTQ2011-26573 from Ministry of Science and Innovation, Spain (MICINN)
Format: application/pdf
ISSN: 1549-9618 (versió paper)
1549-9626 (versió electrònica)
Document access: http://hdl.handle.net/10256/11467
Language: eng
Publisher: American Chemical Society (ACS)
Collection: MICINN/PN 2012-2014/CTQ2011-26573
Reproducció digital del document publicat a: http://dx.doi.org/10.1021/ct500717u
Articles publicats (D-Q)
Is part of: © Journal of Chemical Theory and Computation, 2014, vol. 10, núm. 11, p. 4950-4958
Rights: Tots els drets reservats
Subject: Química de l’estat excitat
Excited state chemistry
Química quàntica
Quantum chemistry
Biomolècules
Biomolecules
Title: INDO/X: A new semiempirical method for excited states of organic and biological molecules
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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