Explicitly correlated symmetry-adapted perturbation theory
2012/05/D/ST4/01271
Keywords
Descriptors
- ST4_15: Chemia teoretyczna i obliczeniowa
Panel
ST4 – Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development
Host institution
Uniwersytet Warszawski, Wydział Chemii
Voivodeship: 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
- 2013-03-01
- Project end date
- 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. Cost: 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 Approach
- Authors:
- Michal Przybytek
- Academic press:
- Journal of Chemical Theory and Computation (year: 2018, volume: 14, pages: 5105–5117), Publisher: American Chemical Society
- Status:
- Published
- DOI:
- 10.1021/acs.jctc.8b00470 – link to the publication
-
Correlation energies for many-electron atoms with explicitly correlated Slater functions
- Authors:
- Michal Przybytek, Michal Lesiuk
- Status:
- Accepted for publication