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DMRG-Tailored Coupled Cluster Method in the 4c-Relativistic Domain: General Implementation and Application to the NUHFI and NUFsub3/sub Molecules
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SYSNO ASEP 0599916 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title DMRG-Tailored Coupled Cluster Method in the 4c-Relativistic Domain: General Implementation and Application to the NUHFI and NUFsub3/sub Molecules Author(s) Višňák, Jakub (UFCH-W) RID, ORCID, SAI
Brandejs, Jan (UFCH-W) ORCID, RID
Maté, M. (HU)
Visscher, L. (NL)
Legeza, Ö. (HU)
Pittner, Jiří (UFCH-W) RID, ORCIDSource Title Journal of Chemical Theory and Computation . - : American Chemical Society - ISSN 1549-9618
Roč. 20, č. 20 (2024), s. 8862-8875Number of pages 14 s. Language eng - English Country US - United States Keywords matrix renormalization-group ; electron correlation ; quantum-chemistry ; state ; single ; symmetry ; models Subject RIV CF - Physical ; Theoretical Chemistry OECD category Physical chemistry R&D Projects GA18-24563S GA ČR - Czech Science Foundation (CSF) EH22_008/0004558 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) Research Infrastructure e-INFRA CZ II - 90254 - CESNET, zájmové sdružení právnických osob Method of publishing Open access Institutional support UFCH-W - RVO:61388955 UT WOS 001335805500001 EID SCOPUS 85206476199 DOI https://doi.org/10.1021/acs.jctc.4c00641 Annotation Heavy atom compounds represent a challenge for computational chemistry due to the need for simultaneous treatment of relativistic and correlation effects. Often such systems also exhibit strong correlation, which hampers the application of perturbation theory or single-reference coupled cluster (CC) methods. As a viable alternative, we have proposed externally correcting the CC method using the density matrix renormalization group (DMRG) wave functions, yielding the DMRG-tailored CC method. In a previous paper [J. Chem. Phys. 2020, 152, 174107], we reported a first implementation of this method in the relativistic context, which was restricted to molecules with real double group symmetry. In this work, we present a fully general implementation of the method, covering complex and quaternion double groups as well. The 4c-TCC method thus becomes applicable to polyatomic molecules, including heavy atoms. For the assessment of the method, we performed calculations of the chiral uranium compound NUHFI, which was previously studied in the context of the enhancement of parity violation effects. In particular, we performed calculations of a cut of the potential energy surface of this molecule along the stretching of the N-U bond, where the system exhibits strong multireference character. Since there are no experimental data for NUHFI, we have performed also an analogous study of the (more symmetric) NUF3 molecule, where the vibrational frequency of the N-U bond can be compared with spectroscopic data. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2025 Electronic address https://hdl.handle.net/11104/0357327
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