This ReadMe.txt file was generated on May 21, 2020 by Kelsey A. Parker and Donald G. Truhlar. ------------------- GENERAL INFORMATION ------------------- 1. Title of Data set Adiabatic and Diabatic Energy Data for the Ground and First Excited Singlet States of CH3NH2 Location: Data Repository for University of Minnesota (DRUM) Date of deposit: May 18, 2020 2. Author Information Principal Investigator Contact Information Name: Donald G. Truhlar Institution: University of Minnesota Address: 139 Smith Hall, 207 Pleasant St. SE, Minneapolis, MN 55455-0431 Email: truhlar@umn.edu ORCID: 0000-0002-7742-7294 Co-investigator Contact Information Name: Kelsey A. Parker Institution at time work was done: University of Minnesota Email: parker.kelsey.a@gmail.com ORCID: 0000-0002-9176-3681 3. Date of data collection: 2018-01-01 to 2020-03-01 4. Geographic location of data collection: Minneapolis, MN 5. Information about funding sources that supported the collection of the data: This work was supported in part by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award DE-SC0015997. The work was also funded by the Department of Chemistry at UMN-TC with computational resources provided by Minnesota Supercomputing Institute. -------------------------- SHARING/ACCESS INFORMATION -------------------------- 1. Licenses/restrictions placed on the data: CC BY 2.0 2. Publication that developed and used the data: "Semiglobal Diabatic Potential Energy Matrix for the N–H Photodissociation of Methylamine," K. A. Parker, and D. G. Truhlar, Journal of Chemical Physics (to be published) 3. Was data derived from another source? No 4. Recommended citation for the data: Parker, Kelsey A.; Truhlar, Donald G. (2020). Adiabatic and Diabatic Energy Data for the Ground and First Excited Singlet States of CH3NH2. Retrieved from the Data Repository for the University of Minnesota, https://doi.org/10.13020/4f95-ex37 It is also recommended to cite: "Semiglobal Diabatic Potential Energy Matrix for the N–H Photodissociation of Methylamine," K. A. Parker, and D. G. Truhlar, Journal of Chemical Physics (to be published). --------------------- DATA & FILE OVERVIEW --------------------- 1. File List A. Filename: ReadMe.txt Short description: This file, which provides information about the data set B. Filename: Energies.txt Short description: The adiabatic and diabatic energies and diabatic coupling for 1825 geometries C. Filename: Geometries.txt Short description: The geometries corresponding to the energies in Energies.txt 2. Relationship between files: Energies.txt and Geometries.txt have the same numbering system so that one can find a particular geometry and the corresponding adiabatic and diabatic energies. 3. Are there multiple versions of the data set? No -------------------------- METHODOLOGICAL INFORMATION -------------------------- A full description of the methods used for data generation can be found in: "Semiglobal Diabatic Potential Energy Matrix for the N–H Photodissociation of Methylamine," K. A. Parker, and D. G. Truhlar, Journal of Chemical Physics (to be published). Adiabatic calculations that constitute the starting point for diabatization: The adiabatic states and energies (V1 and V2) were calculated using XMS-CASPT2 with the 6-31++G(d,p) basis set. The reference state for the perturbation calculations was SA-CASSCF with 6 active electrons in 6 active orbitals averaged over two states with equal weights. Symmetry was turned off and a level shift of 0.3 E_h was applied to avoid intruder states. All calculations were done with the Molpro software, version 2015.1 (see https://www.molpro.net for calculation descriptions and a user's manual). Diabatic Energies and Couplings: The outputs from the Molpro calculations were used as input to the dipole-quadrupole (DQ) diabatization scheme to generate diabatic energies (U11 and U22) and couplings (U12). The quandrupole moment is origin dependent, and an origin was placed on each H atom and on the C atom. The DQ method is explained in “Diabatization Based on the Dipole and Quadrupole: The DQ Method,” C. Hoyer, X. Xu, D. Ma, L. Gagliardi, and D. G. Truhlar, Journal of Chemical Physics 141, 114104/1-11 (2014). doi.org/10.1063/1.4894472 “The DQ and DQΦ Electronic Structure Diabatization Methods: Validation for General Applications,” C. Hoyer, K. A. Parker, L. Gagliardi, and D. G. Truhlar, Journal of Chemical Physics 144, 194101/1-18 (2016). doi.org/10.1063/1.4948728 The DQ software is freely available at https://comp.chem.umn.edu/dqphipac/ along with a user's manual. -------------------------------------------- DATA-SPECIFIC INFORMATION FOR: Energies.txt ------------------------------------------- 1. Number of variables: There are 6 columns: Column 1: Index Column 2: Diabatic energy of first diabatic state, U11 Column 3: Diabatic energy of second diabatic state, U22 Column 4: Diabatic coupling, U12 Column 5: Adiabatic energy of first adiabatic state, V1 Column 6: Adiabatic energy of second adiabatic state, V2 2. Number of cases/rows: 1825 3. Missing data codes: A few calculations failed due to a problem with convergence of the XMS-CASPT2 calculations, and they should not be treated as energy entries. The indices for these cases are: 1009 1013 1212 1232 1418 1423 1445 1593 1787 4. Units: All energies are in eV with the zero of energy being the ground state optimized geometry of methylamine. 1 eV = 1.602E-19 J. --------------------------------------------- DATA-SPECIFIC INFORMATION FOR: Geometries.txt --------------------------------------------- 1. Number of variables: Each entry begins with a line that only has the index for that geometry. After this line, the entires are given by listing the atom name (where N, C, H1, H2, ... label the atoms). Beside the atom names, the Cartesian coordinates are given in the order: X, Y, and Z. example: 1 ! this is the index for this entry N -0.004833 -0.214920 -1.358135 ! N stands for nitrogen and the three numbers are the X, Y, and Z coordinates of the atom ... ! all the atoms and X, Y, Z coordinates are listed for the entry (there are 7 total atoms) H5 -0.077423 -1.839174 2.235420 ! H5 is the last entry; the "5" indicates this is the 5th hydrogen in the list 2. Number of geometries: 1825 3. Missing data codes: See the index list above for Energies.txt to see where there is no energy entry for certain geometries. 4. Units: All distances and coordinates are in bohrs. 1 bohr = 0.5292 Å. -------------- ACKNOWLEDGMENT -------------- The authors are grateful to Wanda Marsolek for curating the data deposit.