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"en": "For reproducing the results presented in \"Hashemi, A., Peljo, P. & Laasonen, K. (2022). Understanding Electron Transfer Reactions using Constrained Density Functional Theory: Complications due to Surface Interactions\", this database provides the input files and CDFT-AIMD trajectory information. Please refer to the publication if you wish to use these data.\r\n\r\n---------------------------------------**************************************************************************-------------------------------------------------\r\n\r\n<em>This study was financed by the Horizon 2020 Framework Programme CompBat with project number 875565. We also thank CSC-IT Center for Science Ltd. and Aalto Science-IT project for generous grants of computer time.</em>\r\n-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------\r\n\r\nThe content of a directory is shown in a tree-like format:\r\n├── 1DMDQ\r\n│ ├── 1_md\r\n│ │ ├── dft-common-params.inc\r\n│ │ ├── dmdq-md-pos-1.xyz\r\n│ │ ├── md.inp\r\n│ │ ├── pos.xyz\r\n│ │ ├── submit.sh\r\n│ │ └── subsys.inc\r\n│ ├── 2_cdftaimd\r\n│ │ ├── state_a\r\n│ │ │ ├── becke_twoconstraints.inc\r\n│ │ │ ├── cdft_md.bash\r\n│ │ │ ├── cdft_md.inp\r\n│ │ │ ├── dft-common-params.inc\r\n│ │ │ ├── frame-cdft-pos-total.xyz.tar.gz\r\n│ │ │ ├── frame.xyz\r\n│ │ │ └── subsys.inc\r\n│ │ ├── state_b\r\n│ │ │ ├── becke_twoconstraints.inc\r\n│ │ │ ├── cdft_md.bash\r\n│ │ │ ├── cdft_md.inp\r\n│ │ │ ├── dft-common-params.inc\r\n│ │ │ ├── frame-cdft-pos-total.xyz.tar.gz\r\n│ │ │ └── subsys.inc\r\n│ │ └── state_c\r\n│ │ ├── becke_twoconstraints.inc\r\n│ │ ├── cdft_md.bash\r\n│ │ ├── cdft_md.inp\r\n│ │ ├── dft-common-params.inc\r\n│ │ ├── frame-cdft-pos-total.xyz.tar.gz\r\n│ │ └── subsys.inc\r\n│ └── 3_cdft_wH2O_sccs\r\n│ ├── state_a\r\n│ │ ├── framePrint.py\r\n│ │ ├── input_files\r\n│ │ │ ├── 1_energy_cdft_STATE1.bash\r\n│ │ │ ├── 2_energy_cdft_STATE2.bash\r\n│ │ │ ├── 3_energy_cdft_mixed.bash\r\n│ │ │ ├── becke_twoconstraints.inc\r\n│ │ │ ├── dft-common-params.inc\r\n│ │ │ ├── energy_cdft.inp\r\n│ │ │ ├── energy_mixed_cdft.inp\r\n│ │ │ └── subsys.inc\r\n│ │ └── README\r\n│ ├── state_b\r\n│ │ ├── b_to_a.tar.gz\r\n│ │ └── b_to_c.tar.gz\r\n│ └── state_c\r\n│ ├── framePrint.py\r\n│ ├── input_files\r\n│ │ ├── 1_energy_cdft_STATE1.bash\r\n│ │ ├── 2_energy_cdft_STATE2.bash\r\n│ │ ├── 3_energy_cdft_mixed.bash\r\n│ │ ├── becke_twoconstraints.inc\r\n│ │ ├── dft-common-params.inc\r\n│ │ ├── energy_cdft.inp\r\n│ │ ├── energy_mixed_cdft.inp\r\n│ │ └── subsys.inc\r\n│ └── README\r\n├── 2MeVi\r\n│ ├── 1_md\r\n│ │ ├── dft-common-params.inc\r\n│ │ ├── md.inp\r\n│ │ ├── mevi-md-pos-1.xyz\r\n│ │ ├── pos.xyz\r\n│ │ ├── submit.sh\r\n│ │ └── subsys.inc\r\n│ ├── 2_cdftaimd\r\n│ │ ├── state_a\r\n│ │ │ ├── becke_twoconstraints.inc\r\n│ │ │ ├── cdft_md.bash\r\n│ │ │ ├── cdft_md.inp\r\n│ │ │ ├── dft-common-params.inc\r\n│ │ │ ├── frame-cdft-pos-total.xyz.tar.gz\r\n│ │ │ └── subsys.inc\r\n│ │ ├── state_b\r\n│ │ │ ├── becke_twoconstraints.inc\r\n│ │ │ ├── cdft_md.bash\r\n│ │ │ ├── cdft_md.inp\r\n│ │ │ ├── dft-common-params.inc\r\n│ │ │ ├── frame-cdft-pos-total.xyz.tar.gz\r\n│ │ │ ├── frame.xyz\r\n│ │ │ └── subsys.inc\r\n│ │ └── state_c\r\n│ │ ├── becke_twoconstraints.inc\r\n│ │ ├── cdft_md.bash\r\n│ │ ├── cdft_md.inp\r\n│ │ ├── dft-common-params.inc\r\n│ │ ├── frame-cdft-pos-total.xyz.tar.gz\r\n│ │ ├── frame.xyz\r\n│ │ └── subsys.inc\r\n│ └── 3_cdft_wH2O_sccs\r\n│ ├── state_a\r\n│ │ ├── framePrint.py\r\n│ │ ├── input_files\r\n│ │ │ ├── 1_energy_cdft_STATE1.bash\r\n│ │ │ ├── 2_energy_cdft_STATE2.bash\r\n│ │ │ ├── 3_energy_cdft_mixed.bash\r\n│ │ │ ├── becke_twoconstraints.inc\r\n│ │ │ ├── dft-common-params.inc\r\n│ │ │ ├── energy_cdft.inp\r\n│ │ │ ├── energy_mixed_cdft.inp\r\n│ │ │ └── subsys.inc\r\n│ │ └── README\r\n│ ├── state_b\r\n│ │ ├── b_to_a\r\n│ │ │ ├── framePrint.py\r\n│ │ │ ├── input_files\r\n│ │ │ │ ├── 1_energy_cdft_STATE1.bash\r\n│ │ │ │ ├── 2_energy_cdft_STATE2.bash\r\n│ │ │ │ ├── 3_energy_cdft_mixed.bash\r\n│ │ │ │ ├── becke_twoconstraints.inc\r\n│ │ │ │ ├── dft-common-params.inc\r\n│ │ │ │ ├── energy_cdft.inp\r\n│ │ │ │ ├── energy_mixed_cdft.inp\r\n│ │ │ │ └── subsys.inc\r\n│ │ │ └── README\r\n│ │ └── b_to_c\r\n│ │ ├── framePrint.py\r\n│ │ ├── input_files\r\n│ │ │ ├── 1_energy_cdft_STATE1.bash\r\n│ │ │ ├── 2_energy_cdft_STATE2.bash\r\n│ │ │ ├── 3_energy_cdft_mixed.bash\r\n│ │ │ ├── becke_twoconstraints.inc\r\n│ │ │ ├── dft-common-params.inc\r\n│ │ │ ├── energy_cdft.inp\r\n│ │ │ ├── energy_mixed_cdft.inp\r\n│ │ │ └── subsys.inc\r\n│ │ └── README\r\n│ └── state_c\r\n│ ├── framePrint.py\r\n│ ├── input_files\r\n│ │ ├── 1_energy_cdft_STATE1.bash\r\n│ │ ├── 2_energy_cdft_STATE2.bash\r\n│ │ ├── 3_energy_cdft_mixed.bash\r\n│ │ ├── becke_twoconstraints.inc\r\n│ │ ├── dft-common-params.inc\r\n│ │ ├── energy_cdft.inp\r\n│ │ ├── energy_mixed_cdft.inp\r\n│ │ └── subsys.inc\r\n│ └── README\r\n├── 3OHVi\r\n│ ├── 1_md\r\n│ │ ├── dft-common-params.inc\r\n│ │ ├── md.inp\r\n│ │ ├── ohvi-md-pos-1.xyz\r\n│ │ ├── pos.xyz\r\n│ │ ├── submit.sh\r\n│ │ └── subsys.inc\r\n│ ├── 2_cdftaimd\r\n│ │ ├── state_a\r\n│ │ │ ├── becke_twoconstraints.inc\r\n│ │ │ ├── cdft_md.bash\r\n│ │ │ ├── cdft_md.inp\r\n│ │ │ ├── dft-common-params.inc\r\n│ │ │ ├── frame-cdft-pos-total.xyz.tar.gz\r\n│ │ │ ├── frame.xyz\r\n│ │ │ └── subsys.inc\r\n│ │ ├── state_b\r\n│ │ │ ├── becke_twoconstraints.inc\r\n│ │ │ ├── cdft_md.bash\r\n│ │ │ ├── cdft_md.inp\r\n│ │ │ ├── dft-common-params.inc\r\n│ │ │ ├── frame-cdft-pos-total.xyz.tar.gz\r\n│ │ │ ├── frame.xyz\r\n│ │ │ └── subsys.inc\r\n│ │ └── state_c\r\n│ │ ├── becke_twoconstraints.inc\r\n│ │ ├── cdft_md.bash\r\n│ │ ├── cdft_md.inp\r\n│ │ ├── dft-common-params.inc\r\n│ │ ├── frame-cdft-pos-total.xyz.tar.gz\r\n│ │ ├── frame.xyz\r\n│ │ └── subsys.inc\r\n│ └── 3_cdft_wH2O_sccs\r\n│ ├── state_a\r\n│ │ ├── framePrint.py\r\n│ │ ├── input_files\r\n│ │ │ ├── 1_energy_cdft_STATE1.bash\r\n│ │ │ ├── 2_energy_cdft_STATE2.bash\r\n│ │ │ ├── 3_energy_cdft_mixed.bash\r\n│ │ │ ├── becke_twoconstraints.inc\r\n│ │ │ ├── dft-common-params.inc\r\n│ │ │ ├── energy_cdft.inp\r\n│ │ │ ├── energy_mixed_cdft.inp\r\n│ │ │ └── subsys.inc\r\n│ │ └── README\r\n│ ├── state_b\r\n│ │ ├── b_to_a\r\n│ │ │ ├── framePrint.py\r\n│ │ │ ├── input_files\r\n│ │ │ │ ├── 1_energy_cdft_STATE1.bash\r\n│ │ │ │ ├── 2_energy_cdft_STATE2.bash\r\n│ │ │ │ ├── 3_energy_cdft_mixed.bash\r\n│ │ │ │ ├── becke_twoconstraints.inc\r\n│ │ │ │ ├── dft-common-params.inc\r\n│ │ │ │ ├── energy_cdft.inp\r\n│ │ │ │ ├── energy_mixed_cdft.inp\r\n│ │ │ │ └── subsys.inc\r\n│ │ │ └── README\r\n│ │ ├── b_to_a.tar.gz\r\n│ │ ├── b_to_c\r\n│ │ │ ├── framePrint.py\r\n│ │ │ ├── input_files\r\n│ │ │ │ ├── 1_energy_cdft_STATE1.bash\r\n│ │ │ │ ├── 2_energy_cdft_STATE2.bash\r\n│ │ │ │ ├── 3_energy_cdft_mixed.bash\r\n│ │ │ │ ├── becke_twoconstraints.inc\r\n│ │ │ │ ├── dft-common-params.inc\r\n│ │ │ │ ├── energy_cdft.inp\r\n│ │ │ │ ├── energy_mixed_cdft.inp\r\n│ │ │ │ └── subsys.inc\r\n│ │ │ └── README\r\n│ │ └── b_to_c.tar.gz\r\n│ └── state_c\r\n│ ├── framePrint.py\r\n│ ├── input_files\r\n│ │ ├── 1_energy_cdft_STATE1.bash\r\n│ │ ├── 2_energy_cdft_STATE2.bash\r\n│ │ ├── 3_energy_cdft_mixed.bash\r\n│ │ ├── becke_twoconstraints.inc\r\n│ │ ├── dft-common-params.inc\r\n│ │ ├── energy_cdft.inp\r\n│ │ ├── energy_mixed_cdft.inp\r\n│ │ └── subsys.inc\r\n│ └── README\r\n├── 4dBR5\r\n│ ├── 1_md\r\n│ │ ├── dft-common-params.inc\r\n│ │ ├── dmdq-md-pos-1.xyz\r\n│ │ ├── md.inp\r\n│ │ ├── pos.xyz\r\n│ │ ├── submit.sh\r\n│ │ └── subsys.inc\r\n│ ├── 2_cdftaimd\r\n│ │ ├── state_a\r\n│ │ │ ├── becke_twoconstraints.inc\r\n│ │ │ ├── cdft_md.bash\r\n│ │ │ ├── cdft_md.inp\r\n│ │ │ ├── dft-common-params.inc\r\n│ │ │ ├── frame-cdft-pos-total.xyz.tar.gz\r\n│ │ │ ├── frame.xyz\r\n│ │ │ └── subsys.inc\r\n│ │ ├── state_b\r\n│ │ │ ├── becke_twoconstraints.inc\r\n│ │ │ ├── cdft_md.bash\r\n│ │ │ ├── cdft_md.inp\r\n│ │ │ ├── dft-common-params.inc\r\n│ │ │ ├── frame-cdft-pos-total.xyz.tar.gz\r\n│ │ │ ├── frame.xyz\r\n│ │ │ └── subsys.inc\r\n│ │ └── state_c\r\n│ │ ├── becke_twoconstraints.inc\r\n│ │ ├── cdft_md.bash\r\n│ │ ├── cdft_md.inp\r\n│ │ ├── dft-common-params.inc\r\n│ │ ├── frame-cdft-pos-total.xyz.tar.gz\r\n│ │ ├── frame.xyz\r\n│ │ └── subsys.inc\r\n│ └── 3_cdft_wH2O_sccs\r\n│ ├── state_a\r\n│ │ ├── framePrint.py\r\n│ │ ├── input_files\r\n│ │ │ ├── 1_energy_cdft_STATE1.bash\r\n│ │ │ ├── 2_energy_cdft_STATE2.bash\r\n│ │ │ ├── 3_energy_cdft_mixed.bash\r\n│ │ │ ├── becke_twoconstraints.inc\r\n│ │ │ ├── dft-common-params.inc\r\n│ │ │ ├── energy_cdft.inp\r\n│ │ │ ├── energy_mixed_cdft.inp\r\n│ │ │ └── subsys.inc\r\n│ │ └── README\r\n│ ├── state_b\r\n│ │ ├── b_to_a.tar.gz\r\n│ │ └── b_to_c.tar.gz\r\n│ └── state_c\r\n│ ├── framePrint.py\r\n│ ├── input_files\r\n│ │ ├── 1_energy_cdft_STATE1.bash\r\n│ │ ├── 2_energy_cdft_STATE2.bash\r\n│ │ ├── 3_energy_cdft_mixed.bash\r\n│ │ ├── becke_twoconstraints.inc\r\n│ │ ├── dft-common-params.inc\r\n│ │ ├── energy_cdft.inp\r\n│ │ ├── energy_mixed_cdft.inp\r\n│ │ └── subsys.inc\r\n│ └── README\r\n├── 52HNQ\r\n│ ├── 1_md\r\n│ │ ├── dft-common-params.inc\r\n│ │ ├── hnq-md-pos-1.xyz\r\n│ │ ├── md.inp\r\n│ │ ├── pos.xyz\r\n│ │ ├── submit.sh\r\n│ │ └── subsys.inc\r\n│ ├── 2_cdftaimd\r\n│ │ ├── state_a\r\n│ │ │ ├── becke_twoconstraints.inc\r\n│ │ │ ├── cdft_md.bash\r\n│ │ │ ├── cdft_md.inp\r\n│ │ │ ├── dft-common-params.inc\r\n│ │ │ ├── frame-cdft-pos-total.xyz.tar.gz\r\n│ │ │ ├── frame.xyz\r\n│ │ │ └── subsys.inc\r\n│ │ ├── state_b\r\n│ │ │ ├── becke_twoconstraints.inc\r\n│ │ │ ├── cdft_md.bash\r\n│ │ │ ├── cdft_md.inp\r\n│ │ │ ├── dft-common-params.inc\r\n│ │ │ ├── frame-cdft-pos-total.xyz.tar.gz\r\n│ │ │ ├── frame.xyz\r\n│ │ │ └── subsys.inc\r\n│ │ └── state_c\r\n│ │ ├── becke_twoconstraints.inc\r\n│ │ ├── cdft_md.bash\r\n│ │ ├── cdft_md.inp\r\n│ │ ├── dft-common-params.inc\r\n│ │ ├── frame-cdft-pos-total.xyz.tar.gz\r\n│ │ ├── frame.xyz\r\n│ │ └── subsys.inc\r\n│ └── 3_cdft_wH2O_sccs\r\n│ ├── state_a\r\n│ │ ├── framePrint.py\r\n│ │ ├── input_files\r\n│ │ │ ├── 1_energy_cdft_STATE1.bash\r\n│ │ │ ├── 2_energy_cdft_STATE2.bash\r\n│ │ │ ├── 3_energy_cdft_mixed.bash\r\n│ │ │ ├── becke_twoconstraints.inc\r\n│ │ │ ├── dft-common-params.inc\r\n│ │ │ ├── energy_cdft.inp\r\n│ │ │ ├── energy_mixed_cdft.inp\r\n│ │ │ └── subsys.inc\r\n│ │ └── README\r\n│ ├── state_b\r\n│ │ ├── b_to_a.tar.gz\r\n│ │ └── b_to_c.tar.gz\r\n│ └── state_c\r\n│ ├── framePrint.py\r\n│ ├── input_files\r\n│ │ ├── 1_energy_cdft_STATE1.bash\r\n│ │ ├── 2_energy_cdft_STATE2.bash\r\n│ │ ├── 3_energy_cdft_mixed.bash\r\n│ │ ├── becke_twoconstraints.inc\r\n│ │ ├── dft-common-params.inc\r\n│ │ ├── energy_cdft.inp\r\n│ │ ├── energy_mixed_cdft.inp\r\n│ │ └── subsys.inc\r\n│ └── README\r\n└── 6_n_H2O_effect_mevi\r\n ├── 08h2o\r\n │ ├── framePrint.py\r\n │ ├── README\r\n │ ├── state_a.tar.gz\r\n │ └── state_b.tar.gz\r\n ├── 10h2o\r\n │ ├── framePrint.py\r\n │ ├── README\r\n │ ├── state_a.tar.gz\r\n │ └── state_b.tar.gz\r\n ├── 20h2o\r\n │ ├── framePrint.py\r\n │ ├── README\r\n │ ├── state_a.tar.gz\r\n │ └── state_b.tar.gz\r\n ├── 40h2o\r\n │ ├── framePrint.py\r\n │ ├── README\r\n │ ├── state_a.tar.gz\r\n │ └── state_b.tar.gz\r\n ├── 97h2o\r\n │ ├── framePrint.py\r\n │ ├── README\r\n │ ├── state_a.tar.gz\r\n │ └── state_b.tar.gz\r\n └── fig3.png\r\n\r\n74 directories, 301 files\r\n-------------------------------------------------------\r\nThere are 6 directories: 1DMDQ, 2MeVi, 3OHVi, 4dBR5, 52HNQ, 6_n_H2O_effect_mevi. Except for \"6_n_H2O_effect_mevi\", we see 3 subdirectories named 1_md, 2_cdftaimd, and 3_cdft_wH2O_sccs. The input files and AIMD trajectories can be found in 1_md. While 2_cdftaimd contains the CDFT-AIMD input files and trajectories. To reproduce snapshots and input files of 3_cdft_wH2O_sccs, follow the README files in the subdirectories.\r\n\r\nThe directory \"6_n_H2O_effect_mevi\" contains the number of water effects (Figure 3 of the publication). Users are guided by README files once again."
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