Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

Keywords

Equipment

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Development of new electronic structure methods for intermolecular interactions in multireference systems

2016/23/B/ST4/02848

Keywords:

molecular interactions electron correlation SAPT multireference methods

Descriptors:

  • ST4_15:

Panel:

ST4 - Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development

Host institution :

Politechnika Łódzka, Wydział Fizyki Technicznej, Informatyki i Matematyki Stosowanej

woj. łódzkie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr hab. Katarzyna Pernal 

Number of co-investigators in the project: 4

Call: OPUS 12 - announced on 2016-09-15

Amount awarded: 634 500 PLN

Project start date (Y-m-d): 2017-07-17

Project end date (Y-m-d): 2021-07-16

Project duration:: 48 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]

  1. serwery obliczeniowe (4 szt.) (48 000 PLN)
  2. komputer.
  3. komputery osobiste z akcesoriami i monitorami (3 szt.) (21 000 PLN)
  4. pamięć RAM (9 955 PLN)

Information in the final report

  • Publication in academic press/journals (20)
  1. Generalized Valence Bond Perfect-Pairing Made Versatile Through Electron-Pairs Embedding
    Authors:
    Ewa Pastorczak, Hans Jørgen Aagaard Jensen, Piotr H. Kowalski, Katarzyna Pernal
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2019, tom: 15, strony: 4430-4439), Wydawca: AMER CHEMICAL SOC
    Status:
    Published
    DOI:
    10.1021/acs.jctc.9b00384 - link to the publication
  2. Molecular interactions in electron‐groups embedding generalized valence bond picture
    Authors:
    Ewa Pastorczak and Katarzyna Pernal
    Academic press:
    Theoretical Chemistry Accounts (rok: 2018, tom: 137, strony: 172), Wydawca: Springer
    Status:
    Published
    DOI:
    10.1007/s00214-018-2378-x - link to the publication
  3. Long-range-corrected multiconfiguration density functional with the on-top pair density
    Authors:
    Michał Hapka, Ewa Pastorczak, Agnieszka Krzemińska-Kowalska, Katarzyna Pernal
    Academic press:
    JOURNAL OF CHEMICAL PHYSICS (rok: 2020, tom: 152, strony: 094102-1 - 094102-14), Wydawca: AMER INST PHYSICS
    Status:
    Published
    DOI:
    10.1063/1.5138980 - link to the publication
  4. Second-Order Dispersion Energy Based on Multireference Description of Monomers
    Authors:
    Michał Hapka, Michał Przybytek and Katarzyna Pernal
    Academic press:
    J. Chem. Theory Comput. (rok: 2019, tom: 15, strony: 1016), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jctc.8b01058 - link to the publication
  5. How Much Dispersion Energy Is Included in the Multiconfigurational Interaction Energy?
    Authors:
    Michał Hapka, Agnieszka Krzeminska, and Katarzyna Pernal
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2020, tom: 16, strony: 6280-6293), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jctc.0c00681 - link to the publication
  6. Generalized Valence Bond Perfect-Pairing Made Versatile Through Electron-Pairs Embedding
    Authors:
    Ewa Pastorczak, Hans Jørgen Aagaard Jensen, Piotr H. Kowalski, Katarzyna Pernal
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2019, tom: 15, strony: 4430-4439), Wydawca: AMER CHEMICAL SOC
    Status:
    Published
    DOI:
    10.1021/acs.jctc.9b00384 - link to the publication
  7. Electronic Excited States from the Adiabatic-Connection Formalism with Complete Active Space Wave Functions
    Authors:
    Ewa Pastorczak and Katarzyna Pernal
    Academic press:
    J. Phys. Chem. Lett. (rok: 2018, tom: 9, strony: 5534−5538), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpclett.8b02391 - link to the publication
  8. Second-Order Exchange-Dispersion Energy Based on a Multireference Description of Monomers
    Authors:
    Michał Hapka, Michał Przybytek, Katarzyna Pernal
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2019, tom: 15, strony: 6712-6723), Wydawca: AMER CHEMICAL SOC
    Status:
    Published
    DOI:
    10.1021/acs.jctc.9b00925 - link to the publication
  9. How Much Dispersion Energy Is Included in the Multiconfigurational Interaction Energy?
    Authors:
    Michał Hapka, Agnieszka Krzeminska, and Katarzyna Pernal
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2020, tom: 16, strony: 6280-6293), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jctc.0c00681 - link to the publication
  10. Long-range-corrected multiconfiguration density functional with the on-top pair density
    Authors:
    Michał Hapka, Ewa Pastorczak, Agnieszka Krzemińska-Kowalska, Katarzyna Pernal
    Academic press:
    JOURNAL OF CHEMICAL PHYSICS (rok: 2020, tom: 152, strony: 094102-1 - 094102-14), Wydawca: AMER INST PHYSICS
    Status:
    Published
    DOI:
    10.1063/1.5138980 - link to the publication
  11. Correlation Energy from the Adiabatic Connection Formalism for Complete Active Space Wave Functions
    Authors:
    Ewa Pastorczak and Katarzyna Pernal
    Academic press:
    J. Chem. Theory Comput. (rok: 2018, tom: 14, strony: 3493−3503), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jctc.8b00213 - link to the publication
  12. Reduced Density Matrix-Driven Complete Active Apace Self- Consistent Field Corrected for Dynamic Correlation from the Adiabatic Connection
    Authors:
    Elvis Maradzike, Michał Hapka, Katarzyna Pernal, and A. Eugene DePrince, III
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2020, tom: 16, strony: 4351), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jctc.0c00324 - link to the publication
  13. Symmetry-Adapted Perturbation Theory Based on Multiconfigurational Wave Function Description of Monomers
    Authors:
    Michał Hapka, Michał Przybytek, and Katarzyna Pernal
    Academic press:
    J. of Chemical Theory and Computation (rok: 2021, tom: 17, strony: 5538-5555), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jctc.1c00344 - link to the publication
  14. Capturing the Dynamic Correlation for Arbitrary Spin-Symmetry CASSCF Reference with Adiabatic Connection Approaches: Insights into the Electronic Structure of the Tetramethyleneethane Diradical
    Authors:
    Ewa Pastorczak, Michał Hapka, Libor Veis, Katarzyna Pernal
    Academic press:
    Journal of Physical Chemistry Letters (rok: 2019, tom: 10, strony: 4668-4674), Wydawca: AMER CHEMICAL SOC
    Status:
    Published
    DOI:
    10.1021/acs.jpclett.9b01582 - link to the publication
  15. Second-Order Exchange-Dispersion Energy Based on a Multireference Description of Monomers
    Authors:
    Michał Hapka, Michał Przybytek, Katarzyna Pernal
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2019, tom: 15, strony: 6712-6723), Wydawca: AMER CHEMICAL SOC
    Status:
    Published
    DOI:
    10.1021/acs.jctc.9b00925 - link to the publication
  16. Capturing the Dynamic Correlation for Arbitrary Spin-Symmetry CASSCF Reference with Adiabatic Connection Approaches: Insights into the Electronic Structure of the Tetramethyleneethane Diradical
    Authors:
    Ewa Pastorczak, Michał Hapka, Libor Veis, Katarzyna Pernal
    Academic press:
    Journal of Physical Chemistry Letters (rok: 2019, tom: 10, strony: 4668-4674), Wydawca: AMER CHEMICAL SOC
    Status:
    Published
    DOI:
    10.1021/acs.jpclett.9b01582 - link to the publication
  17. Second-Order Dispersion Energy Based on Multireference Description of Monomers
    Authors:
    Michał Hapka, Michał Przybytek and Katarzyna Pernal
    Academic press:
    J. Chem. Theory Comput. (rok: 2019, tom: 15, strony: 1016), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jctc.8b01058 - link to the publication
  18. Exact and approximate adiabatic connection formulae for the correlation energy in multireference ground and excited states
    Authors:
    Katarzyna Pernal
    Academic press:
    J. Chem. Phys. (rok: 2018, tom: 149, strony: 204101), Wydawca: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/1.5048988 - link to the publication
  19. Multiple bond breaking with APSG‐based correlation methods: comparison of two approaches
    Authors:
    Ádám Margócsy· Piotr Kowalski · Katarzyna Pernal · Ágnes Szabados
    Academic press:
    Theoretical Chemistry Accounts (rok: 2018, tom: 137, strony: 157), Wydawca: Springer
    Status:
    Published
    DOI:
    10.1007/s00214-018-2355-4 - link to the publication
  20. Electronic Excited States from the Adiabatic-Connection Formalism with Complete Active Space Wave Functions
    Authors:
    Ewa Pastorczak and Katarzyna Pernal
    Academic press:
    J. Phys. Chem. Lett. (rok: 2018, tom: 9, strony: 5534−5538), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpclett.8b02391 - link to the publication

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