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Tian Lu, Qinxue Chen
Energy decomposition analysis (EDA) is an important class of methods to explore the nature of interaction between fragments in a chemical system. It can decompose the interaction energy into different physical components to understand the factors that play key roles in the interaction. This work proposes an EDA strategy based on dispersion-corrected density functional theory (DFT), called sobEDA. This method is fairly easy to implement and very universal. It can be used to study weak interactions, chemical bond interactions, open-shell systems, and interactions between multiple fragments. The total time consumption of sobEDA is only about twice that of conventional DFT single-point calculation for the entire system. This work also proposes a variant of the sobEDA method named sobEDAw, which is designed specifically for decomposing weak interaction energies. Through a proper combination of DFT correlation energy and dispersion correction term, sobEDAw gives a ratio between dispersion energy and electrostatic energy that is highly consistent with the symmetry-adapted perturbation theory, which is quite popular and robust in studying weak interactions but expensive. We present a shell script sobEDA.sh to implement the methods proposed in this work based on the very popular Gaussian quantum chemistry program and Multiwfn wavefunction analysis code. Via the script, theoretical chemists can use the sobEDA and sobEDAw methods very conveniently in their study. Through a series of examples, the rationality of the new methods and their implementation are verified, and their great practical values in the study of various chemical systems are demonstrated.
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Lu, T., & Chen, Q. (2023). Simple, Efficient, and Universal Energy Decomposition Analysis Method Based on Dispersion-Corrected Density Functional Theory. The Journal of Physical Chemistry A, 127(33), 7023–7035. https://doi.org/10.1021/acs.jpca.3c04374
Lu, Tian, and Qinxue Chen. "Simple, Efficient, and Universal Energy Decomposition Analysis Method Based on Dispersion-Corrected Density Functional Theory." The Journal of Physical Chemistry A, vol. 127, no. 33, 2023, pp. 7023–7035, https://doi.org/10.1021/acs.jpca.3c04374.
Lu, Tian, and Qinxue Chen. "Simple, Efficient, and Universal Energy Decomposition Analysis Method Based on Dispersion-Corrected Density Functional Theory." The Journal of Physical Chemistry A 127, no. 33 (2023): 7023–7035. https://doi.org/10.1021/acs.jpca.3c04374.
Lu T., Chen Q. Simple, Efficient, and Universal Energy Decomposition Analysis Method Based on Dispersion-Corrected Density Functional Theory // The Journal of Physical Chemistry A. — 2023. — Vol. 127, № 33. — P. 7023–7035. — URL: https://doi.org/10.1021/acs.jpca.3c04374
@article{lu2023simple,
title = {{Simple, Efficient, and Universal Energy Decomposition Analysis Method Based on Dispersion-Corrected Density Functional Theory}},
author = {Tian Lu and Qinxue Chen},
journal = {The Journal of Physical Chemistry A},
year = {2023},
volume = {127},
number = {33},
pages = {7023--7035},
doi = {10.1021/acs.jpca.3c04374},
url = {https://doi.org/10.1021/acs.jpca.3c04374}
}TY - JOUR AU - Lu, Tian AU - Chen, Qinxue TI - Simple, Efficient, and Universal Energy Decomposition Analysis Method Based on Dispersion-Corrected Density Functional Theory JO - The Journal of Physical Chemistry A VL - 127 IS - 33 SP - 7023 EP - 7035 PY - 2023 DA - 2023/08/15 DO - 10.1021/acs.jpca.3c04374 UR - https://doi.org/10.1021/acs.jpca.3c04374 ER -
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