Effects of counterpoise correction and basis set extrapolation on the MP2 geometries of hydrogen bonded dimers of ammonia, water, and hydrogen fluoride
文献情報
Martin Torheyden, Sebastian Höfener, Wim Klopper
We study the combined effects of counterpoise correction and basis set extrapolation on the second-order Møller–Plesset (MP2) geometries of three hydrogen bonded dimers, namely (NH3)2, (H2O)2 and (HF)2. For (NH3)2, we study three characteristic structures on its potential energy surface. In addition, we look at the basis set convergence when diffuse functions on the hydrogen atoms are left out, as well as the errors introduced by including core correlation with valence-only correlation-consistent basis sets. Overall, the counterpoise-corrected and extrapolated geometries appear to be very reliable and are in convincing agreement with the geometries from explicitly correlated MP2-F12 calculations. Obtaining geometries with errors of less than 0.001 Ångstrom and 0.5 degrees compared to the basis set limit is, however, even with these advanced methods a difficult task.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











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