Projects funded by the NCN
Explicitly correlated symmetry-adapted perturbation theory
2012/05/D/ST4/01271
Keywords:
explicitly correlated methods intermolecular interactions dispersion energy induction energy symmetry-adapted perturbation theory (SAPT) F12 methods
Descriptors:
- ST4_15: Colloid chemistry
Panel:
ST4 - Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development
Host institution :
Uniwersytet Warszawski, Wydział Chemii
woj. mazowieckie
Principal investigator (from the host institution):
Number of co-investigators in the project: 2
Call: SONATA 3 - announced on 2012-03-15
Amount awarded: 257 950 PLN
Project start date (Y-m-d): 2013-03-01
Project end date (Y-m-d): 2016-02-29
Project duration:: 36 months (the same as in the proposal)
Project status: Project settled
Equipment purchased [PL]
- wielordzeniowy klaster obliczeniowy z dużą ilością pamięci i szybkimi dyskami twardymi (100 000 PLN)
Information in the final report
- Publication in academic press/journals (2)
- Dispersion Energy of Symmetry-Adapted Perturbation Theory from the Explicitly Correlated F12 ApproachAuthors:Michal PrzybytekAcademic press:Journal of Chemical Theory and Computation (rok: 2018, tom: 14, strony: 5105–5117), Wydawca: American Chemical SocietyStatus:PublishedDOI:10.1021/acs.jctc.8b00470 - link to the publication
- Correlation energies for many-electron atoms with explicitly correlated Slater functionsAuthors:Michal Przybytek, Michal LesiukAcademic press:Physical Review A , Wydawca: American Physical SocietyStatus:Accepted for publicationDOI:brak - link to the publication