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The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F20%3A00524012" target="_blank" >RIV/61388963:_____/20:00524012 - isvavai.cz</a>

  • Alternative codes found

    RIV/61989592:15310/20:73604613

  • Result on the web

    <a href="https://aip.scitation.org/doi/10.1063/1.5144267" target="_blank" >https://aip.scitation.org/doi/10.1063/1.5144267</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1063/1.5144267" target="_blank" >10.1063/1.5144267</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry

  • Original language description

    The core part of the program system COLUMBUS allows highly efficient calculations using variational multireference (MR) methods in the framework of configuration interaction with single and double excitations (MR-CISD) and averaged quadratic coupled-cluster calculations (MR-AQCC), based on uncontracted sets of configurations and the graphical unitary group approach (GUGA). The availability of analytic MR-CISD and MR-AQCC energy gradients and analytic nonadiabatic couplings for MR-CISD enables exciting applications including, e.g., investigations of pi-conjugated biradicaloid compounds, calculations of multitudes of excited states, development of diabatization procedures, and furnishing the electronic structure information for on-the-fly surface nonadiabatic dynamics. With fully variational uncontracted spin-orbit MRCI, COLUMBUS provides a unique possibility of performing high-level calculations on compounds containing heavy atoms up to lanthanides and actinides. Crucial for carrying out all of these calculations effectively is the availability of an efficient parallel code for the CI step. Configuration spaces of several billion in size now can be treated quite routinely on standard parallel computer clusters. Emerging developments in COLUMBUS, including the all configuration mean energy multiconfiguration self-consistent field method and the graphically contracted function method, promise to allow practically unlimited configuration space dimensions. Spin density based on the GUGA approach, analytic spin-orbit energy gradients, possibilities for local electron correlation MR calculations, development of general interfaces for nonadiabatic dynamics, and MRCI linear vibronic coupling models conclude this overview.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    10403 - Physical chemistry

Result continuities

  • Project

    <a href="/en/project/GA18-09914S" target="_blank" >GA18-09914S: Formation of covalent molecular complexes on surfaces driven by light induced chemical reactions</a><br>

  • Continuities

    I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Others

  • Publication year

    2020

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Journal of Chemical Physics

  • ISSN

    0021-9606

  • e-ISSN

  • Volume of the periodical

    152

  • Issue of the periodical within the volume

    13

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    22

  • Pages from-to

    134110

  • UT code for WoS article

    000524553600002

  • EID of the result in the Scopus database

    2-s2.0-85083076004