Polarized molecular orbital model chemistry 3. the PMO method extended to organic chemistry

Miho Isegawa, Luke Fiedler, Hannah R. Leverentz, Yingjie Wang, Santhanamoorthi Nachimuthu, Jiali Gao, Donald G. Truhlar

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

The polarized molecular orbital (PMO) method, a neglect-of-diatomic- differential-overlap (NDDO) semiempirical molecular orbital method previously parametrized for systems composed of O and H, is here extended to carbon. We modified the formalism and optimized all the parameters in the PMO Hamiltonian by using a genetic algorithm and a database containing both electrostatic and energetic properties; the new parameter set is called PMO2. The quality of the resulting predictions is compared to results obtained by previous NDDO semiempirical molecular orbital methods, both including and excluding dispersion terms. We also compare the PMO2 properties to SCC-DFTB calculations. Within the class of semiempirical molecular orbital methods, the PMO2 method is found to be especially accurate for polarizabilities, atomization energies, proton transfer energies, noncovalent complexation energies, and chemical reaction barrier heights and to have good across-the-board accuracy for a range of other properties, including dipole moments, partial atomic charges, and molecular geometries.

Original languageEnglish
Pages (from-to)33-45
Number of pages13
JournalJournal of Chemical Theory and Computation
Volume9
Issue number1
DOIs
Publication statusPublished - Jan 8 2013
Externally publishedYes

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organic chemistry
Molecular orbitals
molecular orbitals
chemistry
Hamiltonians
Proton transfer
Dipole moment
atomizing
Atomization
proton energy
Complexation
genetic algorithms
Chemical reactions
Electrostatics
chemical reactions
dipole moments
Carbon
Genetic algorithms
energy transfer
Organic Chemistry

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Physical and Theoretical Chemistry

Cite this

Polarized molecular orbital model chemistry 3. the PMO method extended to organic chemistry. / Isegawa, Miho; Fiedler, Luke; Leverentz, Hannah R.; Wang, Yingjie; Nachimuthu, Santhanamoorthi; Gao, Jiali; Truhlar, Donald G.

In: Journal of Chemical Theory and Computation, Vol. 9, No. 1, 08.01.2013, p. 33-45.

Research output: Contribution to journalArticle

Isegawa, Miho ; Fiedler, Luke ; Leverentz, Hannah R. ; Wang, Yingjie ; Nachimuthu, Santhanamoorthi ; Gao, Jiali ; Truhlar, Donald G. / Polarized molecular orbital model chemistry 3. the PMO method extended to organic chemistry. In: Journal of Chemical Theory and Computation. 2013 ; Vol. 9, No. 1. pp. 33-45.
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AU - Nachimuthu, Santhanamoorthi

AU - Gao, Jiali

AU - Truhlar, Donald G.

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