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Anharmonic vibrational spectra from double incremental potential energy and dipole surfaces
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
2018 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 20, no 5, p. 3445-3456Article in journal (Refereed) Published
Abstract [en]

We extend the fragmentation-based double incremental expansion in FALCON coordinates (DIF) and its linear-scaling analogue [C. Konig and O. Christiansen, J. Chem. Phys., 2016, 145, 064105] to dipole surfaces. Thereby, we enable the calculation of intensities in vibrational absorption spectra from these cost-efficient property surfaces. We validate the obtained potential energy and dipole surfaces by vibrational spectra calculations employing damped response theory for correlated vibrational coupled cluster wave functions. Our largest calculation on a hexa-phenyl includes all 180 vibrational degrees of freedom of the system, which illustrates the potential of both the DIF schemes for property surface generation and the use of damped response theory from high-dimensional correlated vibrational wave functions. Generally, we obtain good agreement between the spectra calculated from the DIF property surfaces and the non-fragmented analogues. Moreover, when adopting suitable electronic structure methods, good agreement with respect to the experiment can be obtained, as shown for the example of 5-methylfurfural and RI-MP2. In conclusion, our results illustrate that the presented scheme with linearly scaling surfaces enables high quality spectra, as long as reasonably sized fragments can be defined. With this work, we push the realistic limits of vibrational spectra calculations from vibrational wave function methods and accurate electronic structure calculations to significantly larger systems than currently accessible.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2018. Vol. 20, no 5, p. 3445-3456
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-223504DOI: 10.1039/c7cp07190fISI: 000423897900054PubMedID: 29333551Scopus ID: 2-s2.0-85041688237OAI: oai:DiVA.org:kth-223504DiVA, id: diva2:1184717
Note

QC 20180222

Available from: 2018-02-22 Created: 2018-02-22 Last updated: 2018-02-22Bibliographically approved

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