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

Access to Document

10.1021/acs.jctc.2c01120

Cite this

@article{47bff9cb50084e6bb01abaf218072607,

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

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.",

author = "Andrew Wildman and Zhen Tao and Luning Zhao and Sharon Hammes-Schiffer and Xiaosong Li",

note = "Publisher Copyright: {\textcopyright} 2022 American Chemical Society.",

year = "2023",

month = jan,

day = "10",

doi = "10.1021/acs.jctc.2c01120",

language = "English (US)",

volume = "19",

pages = "374--375",

journal = "Journal of Chemical Theory and Computation",

issn = "1549-9618",

publisher = "American Chemical Society",

number = "1",

}

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

TY - JOUR

T1 - Erratum

T2 - Solvated Nuclear-Electronic Orbital Structure and Dynamics (Journal Chemical Theory Computation (2022) 18:3 (1340-1346) DOI: 10.1021/acs.jctc.1c01285)

AU - Wildman, Andrew

AU - Tao, Zhen

AU - Zhao, Luning

AU - Hammes-Schiffer, Sharon

AU - Li, Xiaosong

PY - 2023/1/10

Y1 - 2023/1/10

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/85144440243

UR - https://www.scopus.com/pages/publications/85144440243#tab=citedBy

U2 - 10.1021/acs.jctc.2c01120

DO - 10.1021/acs.jctc.2c01120

M3 - Comment/debate

C2 - 36475657

AN - SCOPUS:85144440243

SN - 1549-9618

VL - 19

SP - 374

EP - 375

JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

IS - 1

ER -

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

Access to Document

Other files and links

Fingerprint

Cite this