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Algebraic-diagrammatic construction scheme for the polarization propagator including ground-state coupled-cluster amplitudes. II. Static polarizabilities
KTH, Skolan för kemi, bioteknologi och hälsa (CBH), Teoretisk kemi och biologi.
KTH, Skolan för kemi, bioteknologi och hälsa (CBH), Teoretisk kemi och biologi.ORCID-id: 0000-0002-1191-4954
2019 (Engelska)Ingår i: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 150, nr 17, artikel-id 174105Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

The modification of the algebraic-diagrammatic construction (ADC) scheme for the polarization propagator using ground-state coupled-cluster (CC) instead of Møller-Plesset (MP) amplitudes, referred to as CC-ADC, is extended to the calculation of molecular properties, in particular, dipole polarizabilities. Furthermore, in addition to CC with double excitations (CCD), CC with single and double excitations (CCSD) amplitudes can be used, also in the second-order transition moments of the ADC(3/2) method. In the second-order CC-ADC(2) variants, the MP correlation coefficients occurring in ADC are replaced by either CCD or CCSD amplitudes, while in the F/CC-ADC(2) and F/CC-ADC(3/2) variants, they are replaced only in the second-order modified transition moments. These newly implemented variants are used to calculate the static dipole polarizability of several small- to medium-sized molecules, and the results are compared to the ones obtained by full configuration interaction or experiment. It is shown that the results are consistently improved by the use of CC amplitudes, in particular, for aromatic systems such as benzene or pyridine, which have proven to be difficult cases for standard ADC approaches. In this case, the second-order CC-ADC(2) and F/CC-ADC(2) variants yield significantly better results than the standard third-order ADC(3/2) method, at a computational cost amounting to only about 1% of the latter.

Ort, förlag, år, upplaga, sidor
American Institute of Physics Inc. , 2019. Vol. 150, nr 17, artikel-id 174105
Nyckelord [en]
Algebra, Cluster analysis, Ground state, Polarization, Algebraic diagrammatic constructions, Correlation coefficient, Dipole polarizabilities, Full configuration interaction, Medium-sized molecules, Second order transition, Static dipole polarizabilities, Static polarizabilities, Numerical methods
Nationell ämneskategori
Teoretisk kemi
Identifikatorer
URN: urn:nbn:se:kth:diva-252468DOI: 10.1063/1.5081665ISI: 000467255500005Scopus ID: 2-s2.0-85065146754OAI: oai:DiVA.org:kth-252468DiVA, id: diva2:1337462
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QC 20190715

Tillgänglig från: 2019-07-15 Skapad: 2019-07-15 Senast uppdaterad: 2019-07-15Bibliografiskt granskad

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Rehn, Dirk RobertNorman, Patrick
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Teoretisk kemi och biologi
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