New models of the coupled cluster theory with inclusion of the relativistic effects for the study of the potential energy curves
2013/11/B/ST4/02191
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 ŚLĄSKI, Wydział Matematyki, Fizyki i Chemii
Voivodeship: śląskie
Principal investigator (from the host institution)
Number of co-investigators in the project: 4
Call
OPUS 6 – announced on 2013-09-16
- Amount awarded
- 405 530 PLN
- Project start date
- 2014-07-24
- Project end date
- 2017-07-23
- Project duration
- 36 months (the same as in the proposal)
- Project status
- Project settled
Equipment purchased [PL]
- HP 16GB RAM.
- HP 600GB (DYSK).
- Komputer DELL OptiPLex 9020MT.
- Monitor 23'' DELL.
- Serwer z dużymi dyskami.
- Stacja robocza DELL Precision T5810.
- dwa serwery obliczeniowe z dużymi dyskami i pamięcią (2 pcs). Cost: 70 000 PLN
Information in the final report
Publication in academic press/journals (5)
-
Potential energy curves of Li2+ from all-electron EA-EOM-CCSD calculations
- Authors:
- Monika Musiał, Magdalena Medrek, Stanisław A. Kucharski
- Academic press:
- Molecular Physics (year: 2015, volume: 113, pages: 2943-2951), Publisher: Taylor and Francis
- Status:
- Published
- DOI:
- 10.1080/00268976.2015.1059514 – link to the publication
-
Fock space coupled cluster study of the 1^1Pi_g state of the Li_2 molecule
- Authors:
- Monika Musiał, Łukasz Lupa, Stanisław A. Kucharski
- Academic press:
- Molecular Physics (year: 2017, volume: 115, pages: 580-586), Publisher: Taylor and Francis
- Status:
- Published
- DOI:
- 10.1080/00268976.2016.1233358 – link to the publication
-
Potential energy curves for the Low-Lying Electronic States of K_2^+ from ab initio Calculations with All Electrons Correlated
- Authors:
- Patrycja Skupin, Monika Musiał, Stanisław A. Kucharski
- Academic press:
- Journal of Physical Chemistry A (year: 2017, volume: 121, pages: 1480-1486), Publisher: ACS Publications
- Status:
- Published
- DOI:
- 10.1021/acs.jpca.6b09920 – link to the publication
-
Potential energy curves of the Na_2^+ molecular ion from all electron ab initio relativistic calculations
- Authors:
- Anna Bewicz, Monika Musiał, Stanisław A. Kucharski
- Academic press:
- Molecular Physics (year: 2017, volume: 115, pages: 2649-2657), Publisher: Taylor and Francis
- Status:
- Published
- DOI:
- 10.1080/00268976.2017.1292010 – link to the publication
-
Equation-of-motion coupled cluster method for the description of the high spin excited states
- Authors:
- Monika Musiał, Łukasz Lupa, Stanisław A. Kucharski
- Academic press:
- The Journal of Chemical Physics (year: 2016, volume: 144, pages: 154105-1--9), Publisher: AIP Publishing
- Status:
- Published
- DOI:
- 10.1063/1.4946031 – link to the publication
Book publications / chapters in book publications (3)
-
Potential Energy Curves of NaK Molecule from All-Electron Multitreference-Coupled Cluster Calculations
- Authors:
- Monika Musiał, Patrycja Skupin, Anna Motyl
- Book:
- Advances in Quantum Chemistry (year: 2016, volume: 73, pages: 249-262), Publisher: Elsevier Inc.
- Status:
- Published
- DOI:
- link to the publication
-
Potential Energy Curves for the Low-Lying Electronic States of KLi with Fock Space Coupled Cluster Method
- Authors:
- Monika Musiał, Anna Motyl, Patrycja Skupin, Stanisław A. Kucharski
- Book:
- Advances in Quantum Chemistry (year: 2016, volume: 72, pages: 201-216), Publisher: Elsevier Inc.
- Status:
- Published
- DOI:
- link to the publication
-
Potential Energy Curves for the LiK+ and NaK+ Molecular Ions With the Coupled Cluster Method
- Authors:
- Monika Musiał, Anna Bewicz, Patrycja Skupin, Stanisław A. Kucharski
- Book:
- Advances in Quantum Chemistry (year: 2018, volume: 76, pages: 333-349), Publisher: Elsevier Inc.
- Status:
- Published