2026-08-24T06:57:36Z https://api.figshare.com/v2/oai

oai:figshare.com:article/25236955 2024-05-07T11:33:13Z category_25258 category_25267 portal_549 item_type_3 month_year_05_2024

10.5522/04/25236955.v1 https://figshare.com/articles/dataset/Non-Adiabatic_Direct_Quantum_Dynamics_using_Force_Fields_Towards_Solvation/25236955 https://ndownloader.figshare.com/files/46096251 https://ndownloader.figshare.com/files/46096245 https://ndownloader.figshare.com/files/46096242 https://ndownloader.figshare.com/files/46096248 10.1063/5.0204911 Cigrang, Léon Léon Cigrang Green, James James Green Gomez, Sandra Sandra Gomez 0000-0002-1874-6578 Cerezo, Javier Javier Cerezo 0000-0003-4820-4371 Improta, Roberto Roberto Improta 0000-0003-1004-195X Prampolini, Giacomo Giacomo Prampolini 0000-0002-0547-8893 Santoro, Fabrizio Fabrizio Santoro Worth, Graham Graham Worth Computational chemistry Theoretical quantum chemistry Quantics Dynamics Simulations Uracil Photo-excited Dynamics DD-vMCG simulations QMD-FF Joyce Force Field Generation 2024-05-07 2024-05-07 Dataset 2024 University College London Data supporting the calculations in the paper. These include the input and output files for the Quantics program to run vMCG and ML-MCTDH simulations of a uracil vibronic coupling model, as well as the input, output and database files for DD-vMCG simulations using force-field potentials. These files can be used together with Quantics to generate the data in the paper Cigrang et al (JCP, 160: 174120, 2024). The data files are standard ascii files, grouped into directories for the different models and approximations studied. The databases with the points calculated during the direct dynamics simulations are SQLite format with tables for geometries, energies, gradients etc. More details are in the paper. The Quantics program is a mostly Fortran code for running quantum dynamics simulations. It is open source and runs on linux workstations. It is freely available on request to the authors of the paper. For further details of the program see Comp. Phys. Comm., 248:107040–15, 2020.

]]>