Assessment of the CTOCD-DZ method in a hierarchy of coupled cluster methods
Literature Information
I. García Cuesta, J. Sánchez Marín, A. Sánchez de Merás, P. Lazzeretti
Gauge origin independent calculations of nuclear magnetic shielding tensors are carried out inside the formalism of the continuous transformation of the origin of the current density leading to formal annihilation of its diamagnetic contribution (CTOCD-DZ). We employ the unrelaxed linear response approach with a hierarchy of different coupled cluster methods in order to assess the importance of the level of approximation in the coupled cluster expansion. The basis set dependence of the computed nuclear magnetic shielding constants is also analyzed in the series of correlation consistent basis sets, with the aim of designing optimized basis sets of relatively small size.
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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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