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

2016/23/B/ST4/02848

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

Politechnika Łódzka, Wydział Fizyki Technicznej, Informatyki i Matematyki Stosowanej

Voivodeship: 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
2017-07-17
Project end date
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. komputer.
  2. komputery osobiste z akcesoriami i monitorami (3 pcs). Cost: 21 000 PLN
  3. pamięć RAM. Cost: 9 955 PLN
  4. serwery obliczeniowe (4 pcs). Cost: 48 000 PLN

Information in the final report

Publication in academic press/journals (13)

  1. 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 (year: 2019, volume: 10, pages: 4668-4674), Publisher: AMER CHEMICAL SOC
    Status:
    Published
    DOI:
    10.1021/acs.jpclett.9b01582 – link to the publication

  2. 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. (year: 2018, volume: 14, pages: 3493−3503), Publisher: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jctc.8b00213 – link to the publication

  3. 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 (year: 2021, volume: 17, pages: 5538-5555), Publisher: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jctc.1c00344 – link to the publication

  4. 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 (year: 2019, volume: 15, pages: 6712-6723), Publisher: AMER CHEMICAL SOC
    Status:
    Published
    DOI:
    10.1021/acs.jctc.9b00925 – link to the publication

  5. 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 (year: 2019, volume: 15, pages: 4430-4439), Publisher: AMER CHEMICAL SOC
    Status:
    Published
    DOI:
    10.1021/acs.jctc.9b00384 – link to the publication

  6. 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 (year: 2020, volume: 152, pages: 094102-1 - 094102-14), Publisher: AMER INST PHYSICS
    Status:
    Published
    DOI:
    10.1063/1.5138980 – link to the publication

  7. Second-Order Dispersion Energy Based on Multireference Description of Monomers

    Authors:
    Michał Hapka, Michał Przybytek and Katarzyna Pernal
    Academic press:
    J. Chem. Theory Comput. (year: 2019, volume: 15, pages: 1016), Publisher: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jctc.8b01058 – link to the publication

  8. 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 (year: 2018, volume: 137, pages: 157), Publisher: Springer
    Status:
    Published
    DOI:
    10.1007/s00214-018-2355-4 – link to the publication

  9. 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. (year: 2018, volume: 9, pages: 5534−5538), Publisher: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpclett.8b02391 – link to the publication

  10. 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 (year: 2020, volume: 16, pages: 4351), Publisher: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jctc.0c00324 – link to the publication

  11. Molecular interactions in electron‐groups embedding generalized valence bond picture

    Authors:
    Ewa Pastorczak and Katarzyna Pernal
    Academic press:
    Theoretical Chemistry Accounts (year: 2018, volume: 137, pages: 172), Publisher: Springer
    Status:
    Published
    DOI:
    10.1007/s00214-018-2378-x – link to the publication

  12. Exact and approximate adiabatic connection formulae for the correlation energy in multireference ground and excited states

    Authors:
    Katarzyna Pernal
    Academic press:
    J. Chem. Phys. (year: 2018, volume: 149, pages: 204101), Publisher: AIP Publishing
    Status:
    Published
    DOI:
    10.1063/1.5048988 – link to the publication

  13. 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 (year: 2020, volume: 16, pages: 6280-6293), Publisher: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jctc.0c00681 – link to the publication

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