A new implementation of the second-order polarization propagator approximation (SOPPA): The excitation spectra of benzene and naphthalene

Martin J. Packer*, Erik K. Dalskov, Thomas Enevoldsen, Hans Jörgen Aa Jensen, Jens Oddershede

*Kontaktforfatter for dette arbejde

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Resumé

We present a new implementation of the second-order polarization propagator approximation (SOPPA) using a direct linear transformation approach, in which the SOPPA equations are solved iteratively. This approach has two important advantages over its predecessors. First, the direct linear transformation allows for more efficient calculations for large two particle-two hole excitation manifolds. Second, the operation count for SOPPA is lowered by one order, to N5. As an application of the new implementation, we calculate the excitation energies and oscillator strengths of the lowest singlet and triplet transitions for benzene and naphthalene. The results compare well with experiment and CASPT2 values, calculated with identical basis sets and molecular geometries. This indicates that SOPPA can provide reliable values for excitation energies and response properties for relatively large molecular systems.

OriginalsprogEngelsk
TidsskriftJournal of Chemical Physics
Vol/bind105
Udgave nummer14
Sider (fra-til)5886-5900
Antal sider15
ISSN0021-9606
StatusUdgivet - 1996

Fingeraftryk

Benzene
naphthalene
benzene
Polarization
linear transformations
Linear transformations
propagation
Excitation energy
polarization
approximation
excitation
oscillator strengths
Geometry
energy
geometry
Experiments

Citer dette

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title = "A new implementation of the second-order polarization propagator approximation (SOPPA): The excitation spectra of benzene and naphthalene",
abstract = "We present a new implementation of the second-order polarization propagator approximation (SOPPA) using a direct linear transformation approach, in which the SOPPA equations are solved iteratively. This approach has two important advantages over its predecessors. First, the direct linear transformation allows for more efficient calculations for large two particle-two hole excitation manifolds. Second, the operation count for SOPPA is lowered by one order, to N5. As an application of the new implementation, we calculate the excitation energies and oscillator strengths of the lowest singlet and triplet transitions for benzene and naphthalene. The results compare well with experiment and CASPT2 values, calculated with identical basis sets and molecular geometries. This indicates that SOPPA can provide reliable values for excitation energies and response properties for relatively large molecular systems.",
author = "Packer, {Martin J.} and Dalskov, {Erik K.} and Thomas Enevoldsen and Jensen, {Hans J{\"o}rgen Aa} and Jens Oddershede",
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A new implementation of the second-order polarization propagator approximation (SOPPA) : The excitation spectra of benzene and naphthalene. / Packer, Martin J.; Dalskov, Erik K.; Enevoldsen, Thomas; Jensen, Hans Jörgen Aa; Oddershede, Jens.

I: Journal of Chemical Physics, Bind 105, Nr. 14, 1996, s. 5886-5900.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

TY - JOUR

T1 - A new implementation of the second-order polarization propagator approximation (SOPPA)

T2 - The excitation spectra of benzene and naphthalene

AU - Packer, Martin J.

AU - Dalskov, Erik K.

AU - Enevoldsen, Thomas

AU - Jensen, Hans Jörgen Aa

AU - Oddershede, Jens

PY - 1996

Y1 - 1996

N2 - We present a new implementation of the second-order polarization propagator approximation (SOPPA) using a direct linear transformation approach, in which the SOPPA equations are solved iteratively. This approach has two important advantages over its predecessors. First, the direct linear transformation allows for more efficient calculations for large two particle-two hole excitation manifolds. Second, the operation count for SOPPA is lowered by one order, to N5. As an application of the new implementation, we calculate the excitation energies and oscillator strengths of the lowest singlet and triplet transitions for benzene and naphthalene. The results compare well with experiment and CASPT2 values, calculated with identical basis sets and molecular geometries. This indicates that SOPPA can provide reliable values for excitation energies and response properties for relatively large molecular systems.

AB - We present a new implementation of the second-order polarization propagator approximation (SOPPA) using a direct linear transformation approach, in which the SOPPA equations are solved iteratively. This approach has two important advantages over its predecessors. First, the direct linear transformation allows for more efficient calculations for large two particle-two hole excitation manifolds. Second, the operation count for SOPPA is lowered by one order, to N5. As an application of the new implementation, we calculate the excitation energies and oscillator strengths of the lowest singlet and triplet transitions for benzene and naphthalene. The results compare well with experiment and CASPT2 values, calculated with identical basis sets and molecular geometries. This indicates that SOPPA can provide reliable values for excitation energies and response properties for relatively large molecular systems.

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