Relativistic Four-Component DFT Calculations of Vibrational Frequencies
Author:
Affiliation:
1. Faculty of Chemistry, University of Warsaw, 02-093 Warsaw, Poland
2. Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, UiT − The Arctic University of Norway, N-9019 Tromsø, Norway
Funder
Norges Forskningsr??d
Narodowe Centrum Nauki
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.1c07398
Reference36 articles.
1. Relativistic effects in structural chemistry
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3. Ab initioall-electron fully relativistic Dirac—Fock self-consistent field calculations for UCI6
4. Four-Component Relativistic Calculations in Solution with the Polarizable Continuum Model of Solvation: Theory, Implementation, and Application to the Group 16 Dihydrides H2X (X = O, S, Se, Te, Po)
5. Optimizing the Structure of Tetracyanoplatinate (II): A Comparison of Relativistic Density Functional Theory Methods
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