We present a benchmarking study on the performance of two methods at the forefront of studying electronic metastable states of molecules: the orbital stabilization method and the method of complex absorbing potential augmented Hamiltonians. The performance of the two methods is compared for the calculation of shape resonances in small to medium-sized molecules (up to 15 atoms) at the equation of motion coupled cluster with singles and doubles for the electron attachment level of methodology using even-tempered Gaussian basis sets. The theoretical positions and widths of shape resonances obtained from both methods are compared to the experimentally determined electron affinities and lifetimes. The challenges that accompany the theoretical estimation of resonance positions and widths for medium to large-sized systems with an increase in basis set size are also discussed.
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28 December 2019
Research Article|
December 23 2019
Comparative study of methodologies for calculating metastable states of small to medium-sized molecules
Special Collection:
Ultrafast molecular sciences by femtosecond photons and electrons
Mushir Thodika
;
Mushir Thodika
a)
1
Department of Chemistry, Temple University
, Philadelphia, Pennsylvania 19122, USA
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Mark Fennimore;
Mark Fennimore
b)
1
Department of Chemistry, Temple University
, Philadelphia, Pennsylvania 19122, USA
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Tolga N. V. Karsili
;
Tolga N. V. Karsili
c)
2
Department of Chemistry, University of Louisiana
, Lafayette, Louisiana 70504, USA
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Spiridoula Matsika
Spiridoula Matsika
d)
1
Department of Chemistry, Temple University
, Philadelphia, Pennsylvania 19122, USA
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a)
Electronic mail: [email protected]
b)
Electronic mail: [email protected]
c)
Electronic mail: [email protected]
d)
Electronic mail: [email protected]. URL: https://astro.temple.edu/∼smatsika/Home.html.
Note: This paper is part of the JCP Special Topic on Ultrafast Molecular Sciences by Femtosecond Photons and Electrons.
J. Chem. Phys. 151, 244104 (2019)
Article history
Received:
October 31 2019
Accepted:
December 02 2019
Citation
Mushir Thodika, Mark Fennimore, Tolga N. V. Karsili, Spiridoula Matsika; Comparative study of methodologies for calculating metastable states of small to medium-sized molecules. J. Chem. Phys. 28 December 2019; 151 (24): 244104. https://doi.org/10.1063/1.5134700
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