We reply to specific criticisms and misrepresentations of natural resonance theory (NRT) in a recent article [Y. Wang, J. Comput. Chem. 2021, 42, 412-417] and argue that it presents a false dichotomy with respect to theoretical efforts to comprehend the nature of resonance-type phenomena.
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http://dx.doi.org/10.1002/jcc.26696 | DOI Listing |
J Chem Theory Comput
January 2025
Research Unit of Structural Chemistry & Computational Biophysics, Leibniz-Forschungsinstitut für Molekulare Pharmakologie, Berlin 13125, Germany.
Density functional theory (DFT) calculations have emerged as a powerful theoretical toolbox for interpreting and analyzing the experimental nuclear magnetic resonance (NMR) spectra of chemical compounds. While DFT has been extensively used and benchmarked for isotropic NMR observables, the evaluation of the full chemical shielding tensor, which is necessary for interpreting residual chemical shift anisotropy (RCSA), has received much less attention, despite its recent applications in the structural elucidation of organic molecules. In this study, we present a comprehensive benchmark of carbon shielding anisotropies based on coupled cluster reference tensors taken from the NS372 benchmark data set.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.
Exact exchange contributions included in density functional theory calculations have rendered excellent electronic structure results on both cold and extremely hot matter. In this work, we develop a mixed deterministic-stochastic resolution-of-the-identity compressed exchange (mRICE) method for efficient calculation of exact and hybrid electron exchange, suitable for applications alongside mixed stochastic-deterministic density functional theory. mRICE offers accurate calculations of the electronic structure at a largely reduced computation time compared to other compression algorithms, such as Lin's adaptive compressed exchange, for the warm dense matter.
View Article and Find Full Text PDFJ Comput Chem
January 2025
Wavefunction, Inc., Irvine, California, USA.
A correction to the MMFF molecular mechanics model, based on a neural network trained to reproduce conformer energy differences obtained from ωB97X-V/6-311+G(2df,2p)[6-311G*]//MMFF calculations is described. It is supported for molecules containing H, C, N, O, F, S, Cl, and Br. The correction adds only slightly to the cost of MMFF, and the resulting corrected model is several orders of magnitude faster than ωB97X-V/6-311+G(2df,2p)[6-311G*].
View Article and Find Full Text PDFJ Comput Chem
January 2025
Department of Chemistry, Dr. Harisingh Gour Vishwavidyalaya, (A Central University), Sagar, India.
We report a direct application of the molecular tailoring approach-based (MTA-based) method to calculate the individual hydrogen bond (HB) energy in molecular crystal. For this purpose, molecular crystals of nitromalonamide (NMA) and salicylic acid (SA) were taken as test cases. Notably, doing a correlated computation using a large molecular crystal structure is difficult.
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