Projects funded by the NCN
Spin-orbit coupling matrix elements from the Hermitian formulation of coupled cluster response theory
2016/21/N/ST4/03734
Keywords:
spin-orbit coupling coupled cluster response theory transition moments
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: PRELUDIUM 11 - announced on 2016-03-15
Amount awarded: 42 400 PLN
Project start date (Y-m-d): 2017-01-20
Project end date (Y-m-d): 2018-01-19
Project duration:: 12 months (the same as in the proposal)
Project status: Project settled
Project description
Download the project description in a pdf file
Note - project descriptions were prepared by the authors of the applications themselves and placed in the system in an unchanged form.
Equipment purchased [PL]
- Oprogramowanie: Mathematica dla Uniwersytetów (5 056 PLN)
- Oprogramowanie: Najnowsza wersja kompilatora intela (3 413 PLN)
- Dyski twarde SSD (2 szt.) (3 400 PLN)
Information in the final report
- Publication in academic press/journals (2)
- Combining Slater-type orbitals and effective core potentialsAuthors:Michał Lesiuk, Aleksandra M. Tucholska, Robert MoszynskiAcademic press:Physical Review A (rok: 2017, tom: 95, strony: 52504), Wydawca: American Physical SocietyStatus:PublishedDOI:10.1103/PhysRevA.95.052504 - link to the publication
- Transition moments between excited electronic states from the Hermitian formulation of the coupled cluster quadratic response functionAuthors:Aleksandra M. Tucholska, Michał Lesiuk,Robert MoszynskiAcademic press:The Journal of Chemical Physics (rok: 2017, tom: 146, strony: 34108), Wydawca: American Institute of Physics (AIP)Status:PublishedDOI:10.1063/1.4973978 - link to the publication