Erratum: Solvated Nuclear-Electronic Orbital Structure and Dynamics (Journal Chemical Theory Computation (2022) 18:3 (1340-1346) DOI: 10.1021/acs.jctc.1c01285)

Andrew Wildman; Zhen Tao; Luning Zhao; Sharon Hammes-Schiffer; Xiaosong Li

doi:10.1021/acs.jctc.2c01120

Erratum: Solvated Nuclear-Electronic Orbital Structure and Dynamics (Journal Chemical Theory Computation (2022) 18:3 (1340-1346) DOI: 10.1021/acs.jctc.1c01285)

Andrew Wildman, Zhen Tao, Luning Zhao, Sharon Hammes-Schiffer, Xiaosong Li

Chemistry

Research output: Contribution to journal › Comment/debate › peer-review

Abstract

We recently discovered an error in the code that led to incomplete addition of the polarizable continuum model (PCM) solvation field. We have corrected the issue and have cross-checked the results by comparing to an independent NEO-PCM implementation in Q-Chem. Here we provide updated versions of the figures and tables that were impacted. An updated version of the entire Supporting Information is also provided.

Original language	English (US)
Pages (from-to)	374-375
Number of pages	2
Journal	Journal of Chemical Theory and Computation
Volume	19
Issue number	1
DOIs	https://doi.org/10.1021/acs.jctc.2c01120
State	Published - Jan 10 2023

All Science Journal Classification (ASJC) codes

Computer Science Applications
Physical and Theoretical Chemistry

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10.1021/acs.jctc.2c01120

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abstract = "We recently discovered an error in the code that led to incomplete addition of the polarizable continuum model (PCM) solvation field. We have corrected the issue and have cross-checked the results by comparing to an independent NEO-PCM implementation in Q-Chem. Here we provide updated versions of the figures and tables that were impacted. An updated version of the entire Supporting Information is also provided.",

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Erratum: Solvated Nuclear-Electronic Orbital Structure and Dynamics (Journal Chemical Theory Computation (2022) 18:3 (1340-1346) DOI: 10.1021/acs.jctc.1c01285). / Wildman, Andrew; Tao, Zhen; Zhao, Luning et al.
In: Journal of Chemical Theory and Computation, Vol. 19, No. 1, 10.01.2023, p. 374-375.

Research output: Contribution to journal › Comment/debate › peer-review

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AU - Hammes-Schiffer, Sharon

AU - Li, Xiaosong

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Erratum: Solvated Nuclear-Electronic Orbital Structure and Dynamics (Journal Chemical Theory Computation (2022) 18:3 (1340-1346) DOI: 10.1021/acs.jctc.1c01285)

Abstract

All Science Journal Classification (ASJC) codes

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