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On the relation between basis set convergence and electron correlation: A critical test for modern ab initio quantum chemistry on a ”mindless” data setстатья
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 6 декабря 2018 г.
- Автор: Balabin R.M.
- Журнал: Structural Chemistry
- Том: 22
- Номер: 5
- Год издания: 2011
- Издательство: Springer-Verlag
- Местоположение издательства: Heidelberg, Germany
- Первая страница: 1047
- Последняя страница: 1051
- DOI: 10.1007/s11224-011-9793-0
- Аннотация: The correlation of the only two error sources in the solution of the electronic Schrödinger equation is addressed: the basis set convergence (incompleteness) error (BSIE) and the electron correlation effect. The electron correlation effect and basis set incompleteness error are found to be correlated for all of the molecules in Grimme’s ”mindless” data set (MB08-165). One can use an extrapolation to the HF or MP2 complete basis set (CBS) limit to see with which type of quantum chemical problem (”simple” and ”hard”) the researcher is dealing. The origin of the slow convergence of the partial wave expansion can be the Kato cusp condition for electron-electron coalescence. Such an extrapolation is possible for many large molecular systems and would give the researcher an idea about the expected electron correlation level that would lead to the desired theoretical accuracy. In other words, it is possible to use not only the CBS energy value itself but the speed with which it is reached to get extra information about the molecular system under study.
- Добавил в систему: Балабин Роман Михайлович