![]() ![]() * (or q) → Closes the current menu and writes the data into control. ![]() General menu: Select the computational method and set up advanced options such as excited state calculations.Initial guess menu: Create the initial guess for the molecular orbitals and their occupation.Atomic attributes menu: Select the basis sets for the atoms.Geomery menu: Read in the coordinates of the system, find out the point group symmetry.We have to go through four main menus, which will be described in detail in the following sections: I recommend to use so descriptive file and job names that you don't need additional titles.Īfter these two preliminary steps, the real work begins. ![]() Next, Define asks for a title for the input file: INPUT TITLE OR ENTER & TO REPEAT DEFINITION OF DEFAULT INPUT FILE THEN ENTER ITS LOCATION/NAME OR OTHERWISE HIT >return. IF YOU WANT TO READ DEFAULT-DATA FROM ANOTHER control-TYPE FILE, * Quantum Chemistry Group University of Karlsruhe *ĭATA WILL BE WRITTEN TO THE NEW FILE control * TURBOMOLE'S INTERACTIVE INPUT PROGRAM * File coord contains the coordinates for borazine in TURBOMOLE format.You have an open (SSH) terminal session, where you are located in the directory borazine.( g2t is a simple home-made script) Starting define If you have a Gaussian input with XYZ coordinates, you can use g2t script instead of x2t: g2t borazine.gjf > coord ![]()
0 Comments
Leave a Reply. |
AuthorWrite something about yourself. No need to be fancy, just an overview. ArchivesCategories |