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Issue 24, 2011
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A combined quantum mechanical and molecular mechanical method using modified generalized hybrid orbitals: implementation for electronic excited states

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Abstract

The generalized hybrid orbital (GHO) method is implemented at the second-order approximate coupled cluster singles and doubles (CC2) level for quantum mechanical (QM)/molecular mechanical (MM) electronic excited state calculations. The linear response function of CC2 in the GHO scheme is derived and implemented. The new implementation is applied to the first singlet excited states of three aromatic amino acids, phenylalanine, tyrosine, and tryptophan, and also bacteriorhodopsin for assessment. The results obtained for aromatic amino acids agreed well with the full QM CC2 calculations, while the calculated excitation energies of bacteriorhodopsin and its chromophore, all-transretinal, reproduced the environmental shift of the experimental data. For the bacteriorhodopsin case, the environmental shift of GHO also showed good agreements with the experimental data. The contribution of the quantum effect of certain moieties in the excited states is elucidated by changing the partitioning of QM and MM regions.

Graphical abstract: A combined quantum mechanical and molecular mechanical method using modified generalized hybrid orbitals: implementation for electronic excited states

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Article information


Submitted
19 Feb 2011
Accepted
18 Apr 2011
First published
20 May 2011

Phys. Chem. Chem. Phys., 2011,13, 11731-11738
Article type
Paper

A combined quantum mechanical and molecular mechanical method using modified generalized hybrid orbitals: implementation for electronic excited states

Y. Kawashima, H. Nakano, J. Jung and S. Ten-no, Phys. Chem. Chem. Phys., 2011, 13, 11731
DOI: 10.1039/C1CP20438F

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