UKRmol-scripts: A Perl-based system for the automated operation of the photoionization and electron/positron scattering suite UKRmol
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F24%3A10491253" target="_blank" >RIV/00216208:11320/24:10491253 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=n1OCdQhDNg" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=n1OCdQhDNg</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.cpc.2024.109113" target="_blank" >10.1016/j.cpc.2024.109113</a>
Alternative languages
Result language
angličtina
Original language name
UKRmol-scripts: A Perl-based system for the automated operation of the photoionization and electron/positron scattering suite UKRmol
Original language description
UKRmol-scripts is a set of Perl scripts to automatically run the UKRmol+ codes, a complex software suite based on the R -matrix method to model fixed -nuclei photoionization and electron- and positron -scattering for polyatomic molecules. Starting with several basic parameters, the scripts operatively produce all necessary input files and run all codes for electronic structure and scattering calculations as well as gather the more frequently required outputs. The scripts provide a simple way to run such calculations for many molecular geometries concurrently and collect the resulting data for easier post -processing and visualization. We describe the structure of the scripts and the input parameters as well as provide examples for photoionization and electron and positron collisions with molecules. The codes are freely available from Zenodo.
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
10300 - Physical sciences
Result continuities
Project
<a href="/en/project/GJ20-15548Y" target="_blank" >GJ20-15548Y: New mechanisms of damage of DNA driven by electrons and ultraviolet light.</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Computer Physics Communications
ISSN
0010-4655
e-ISSN
1879-2944
Volume of the periodical
298
Issue of the periodical within the volume
Feb
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
17
Pages from-to
109113
UT code for WoS article
001179294700001
EID of the result in the Scopus database
2-s2.0-85185468443