Ionization potentials of CH2: A comparison of the multiconfigurational spin tensor electron propagator method with benchmark full configuration interaction and large scale multireference configuration interaction calculations

Jeffrey A. Nichols; Dodi Heryadi; Danny L. Yeager; Joseph T. Golab

doi:10.1063/1.466437

Ionization potentials of CH₂: A comparison of the multiconfigurational spin tensor electron propagator method with benchmark full configuration interaction and large scale multireference configuration interaction calculations

Jeffrey A. Nichols, Dodi Heryadi, Danny L. Yeager, Joseph T. Golab

Research output: Contribution to journal › Article › peer-review

21 Scopus citations

Abstract

Using the same basis sets and geometries as were previously used in "benchmark" full configuration interaction (FCI) calculations we compare the multiconfigurational spin tensor electron propagator method (MCSTEP) with FCI for the vertical ionization potentials (IPs) in CH₂ below 19.0 eV. Our results show that MCSTEP using a full valence complete active space MCSCF initial state accurately obtains the lowest several principal vertical ionization potentials. We also determine vertical and adiabatic IPs in CH ₂ with MCSTEP using larger bases and compare to accurate large scale multireference singles and doubles CI with quadruple excitations estimated via a Davidson correction.

Original language	English
Pages (from-to)	2947-2952
Number of pages	6
Journal	Journal of Chemical Physics
Volume	100
Issue number	4
DOIs	https://doi.org/10.1063/1.466437
State	Published - 1994
Externally published	Yes

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Nichols, J. A., Heryadi, D., Yeager, D. L., & Golab, J. T. (1994). Ionization potentials of CH₂: A comparison of the multiconfigurational spin tensor electron propagator method with benchmark full configuration interaction and large scale multireference configuration interaction calculations. Journal of Chemical Physics, 100(4), 2947-2952. https://doi.org/10.1063/1.466437

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title = "Ionization potentials of CH2: A comparison of the multiconfigurational spin tensor electron propagator method with benchmark full configuration interaction and large scale multireference configuration interaction calculations",

abstract = "Using the same basis sets and geometries as were previously used in {"}benchmark{"} full configuration interaction (FCI) calculations we compare the multiconfigurational spin tensor electron propagator method (MCSTEP) with FCI for the vertical ionization potentials (IPs) in CH2 below 19.0 eV. Our results show that MCSTEP using a full valence complete active space MCSCF initial state accurately obtains the lowest several principal vertical ionization potentials. We also determine vertical and adiabatic IPs in CH 2 with MCSTEP using larger bases and compare to accurate large scale multireference singles and doubles CI with quadruple excitations estimated via a Davidson correction.",

author = "Nichols, {Jeffrey A.} and Dodi Heryadi and Yeager, {Danny L.} and Golab, {Joseph T.}",

year = "1994",

doi = "10.1063/1.466437",

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Nichols, JA, Heryadi, D, Yeager, DL & Golab, JT 1994, 'Ionization potentials of CH₂: A comparison of the multiconfigurational spin tensor electron propagator method with benchmark full configuration interaction and large scale multireference configuration interaction calculations', Journal of Chemical Physics, vol. 100, no. 4, pp. 2947-2952. https://doi.org/10.1063/1.466437

Ionization potentials of CH₂: A comparison of the multiconfigurational spin tensor electron propagator method with benchmark full configuration interaction and large scale multireference configuration interaction calculations. / Nichols, Jeffrey A.; Heryadi, Dodi; Yeager, Danny L. et al.
In: Journal of Chemical Physics, Vol. 100, No. 4, 1994, p. 2947-2952.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - Ionization potentials of CH2

T2 - A comparison of the multiconfigurational spin tensor electron propagator method with benchmark full configuration interaction and large scale multireference configuration interaction calculations

AU - Nichols, Jeffrey A.

AU - Heryadi, Dodi

AU - Yeager, Danny L.

AU - Golab, Joseph T.

PY - 1994

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N2 - Using the same basis sets and geometries as were previously used in "benchmark" full configuration interaction (FCI) calculations we compare the multiconfigurational spin tensor electron propagator method (MCSTEP) with FCI for the vertical ionization potentials (IPs) in CH2 below 19.0 eV. Our results show that MCSTEP using a full valence complete active space MCSCF initial state accurately obtains the lowest several principal vertical ionization potentials. We also determine vertical and adiabatic IPs in CH 2 with MCSTEP using larger bases and compare to accurate large scale multireference singles and doubles CI with quadruple excitations estimated via a Davidson correction.

AB - Using the same basis sets and geometries as were previously used in "benchmark" full configuration interaction (FCI) calculations we compare the multiconfigurational spin tensor electron propagator method (MCSTEP) with FCI for the vertical ionization potentials (IPs) in CH2 below 19.0 eV. Our results show that MCSTEP using a full valence complete active space MCSCF initial state accurately obtains the lowest several principal vertical ionization potentials. We also determine vertical and adiabatic IPs in CH 2 with MCSTEP using larger bases and compare to accurate large scale multireference singles and doubles CI with quadruple excitations estimated via a Davidson correction.

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