Molecular electrostatic potential at the atomic sites in the effective core potential approximation
Michał Lesiuk , Janusz Zachara
AbstractConsidering 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.
|Journal series||Journal of Chemical Physics, ISSN 0021-9606, [1089-7690]|
|Publication size in sheets||3705.35|
|Score|| = 35.0, 09-01-2020, ArticleFromJournal|
= 35.0, 09-01-2020, ArticleFromJournal
|Publication indicators||= 4; = 4.0; : 2013 = 1.182; : 2013 = 3.122 (2) - 2013=3.142 (5)|
|Citation count*||4 (2015-04-26)|
* presented citation count is obtained through Internet information analysis and it is close to the number calculated by the Publish or Perish system.