Molecular electrostatic potential at the atomic sites in the effective core potential approximation

Michał Lesiuk , Janusz Zachara


Considering calculations of the molecular electrostatic potential at the atomic sites (MEP@AS) in the presence of effective core potentials (ECP), we found that the consequent use of the definition of MEP@AS based on the energy derivative with respect to nuclear charge leads to a formula that differs by one term from the result of simple application of Coulomb's law. We have developed a general method to analytically treat derivatives of ECP with respect to nuclear charge. Benchmarking calculations performed on a set of simple molecules show that our formula leads to a systematic decrease in the error connected with the introduction of ECP when compared to all-electron results. Because of a straightforward implementation and relatively low costs of the developed procedure we suggest to use it by default.
Author Michał Lesiuk
Michał Lesiuk,,
, Janusz Zachara (FC / CICSST)
Janusz Zachara,,
- Chair Of Inorganic Chemistry And Solid State Technology
Journal seriesJournal of Chemical Physics, ISSN 0021-9606, [1089-7690]
Issue year2013
Publication size in sheets3705.35
ASJC Classification1606 Physical and Theoretical Chemistry; 3100 General Physics and Astronomy
Languageen angielski
1.4792198.pdf 715.48 KB
Score (nominal)35
Score sourcejournalList
ScoreMinisterial score = 35.0, 09-01-2020, ArticleFromJournal
Ministerial score (2013-2016) = 35.0, 09-01-2020, ArticleFromJournal
Publication indicators WoS Citations = 4; GS Citations = 4.0; Scopus SNIP (Source Normalised Impact per Paper): 2013 = 1.182; WoS Impact Factor: 2013 = 3.122 (2) - 2013=3.142 (5)
Citation count*4 (2015-04-26)
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