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
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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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