How to use

The structural relaxation within NTBM1 model is very simple process consisting of several steps:

  1. Download and unzip the archive containing NTBM1 relaxation program and corresponding dll-libraries;
  2. Create the input.xyz file with the rough molecular geometry. The input.xyz file should contain the following strings (see the example below):
    • the first string should contain total number of atoms;
    • the second string should contain name of the molecule (without spaces);
    • the subsequent strings should contain atom symbol (H, C, N or O) and Cartesian coordinates of each atom (in Angstroms).
  3. Copy the input.xyz to the folder with the NTBM1 relaxation program executable file and dll-libraries (for Windows operating system only);
  4. Run the program and wait;
  5. After the program has finished look for the optimized geometry of the molecule and the binding energy in the output.xyz file (can be opened by Notepad).

Example of the input.xyz file for Nitric acid (HNO3)

If you want to learn more about xyz format, please apply for the XYZ file specification.

Also, you can download our archive of xyz files with the ready inputs for 200 simple H-C-N-O molecules.