The General Options Menu

After you specified all data concerning the molecule you want to examine, you are on your way to the last of the four main menus. Before reaching it, you will perhaps get a message like the following:

DO YOU WANT TO DELETE DATA GROUPS LIKE
    $energy
    $grad
    $hessian
    $hessian (projected)
    $last energy change
    $maximum norm of internal gradient
    $dipgrad
    $vibrational normal modes
    $vibrational spectrum
    $cartesianforce interspace
LEFT OVER FROM PREVIOUS CALCULATIONS ? DEFAULT(n)

define has scanned your input file for this session and found some data groups which might have become obsolete. If they are still acceptable depends on the changes you made during your present define session. They are obviously incorrect if you changed the molecule under consideration; but any change in the basis sets or the occupation numbers will make them dangerous, too, because you might not know some day if they really refer to the basis set which is defined in this control file. As a rough guide, delete them whenever you have made changes in one of the first three main menus during your define session.

After that you will reach the last main menu of define which helps you to control the actions of all TURBOMOLE programs. The meanings of the various options are explained in more detail in the description of the individual programs, therefore only a short explanation will be given here.

Now have a look at the menu:

 GENERAL MENU : SELECT YOUR TOPIC
 scf    : SELECT NON-DEFAULT SCF PARAMETER
 mp2/cc2: OPTIONS AND DATA GROUPS FOR MP2, CC2, ETC.
 ex     : EXCITED STATE AND RESPONSE OPTIONS
 prop   : SELECT TOOLS FOR SCF-ORBITAL ANALYSIS
 drv    : SELECT NON-DEFAULT INPUT PARAMETER FOR EVALUATION
          OF ANALYTICAL ENERGY DERIVATIVES
          (GRADIENTS, FORCE CONSTANTS)
 rex    : SELECT OPTIONS FOR GEOMETRY UPDATES USING RELAX
 stp    : SELECT NON-DEFAULT STRUCTURE OPTIMIZATION PARAMETER
 e      : DEFINE EXTERNAL ELECTROSTATIC FIELD
 dft    : DFT Parameters
 ri     : RI Parameters
 rijk   : RI-JK-HF Parameters
 trunc  : USE TRUNCATED AUXBASIS DURING ITERATIONS
 marij  : MULTIPOLE ACCELERATED RI-J
 dis    : DISPLAY MOLECULAR GEOMETRY
 list   : LIST OF CONTROL FILE
 &      : GO BACK TO OCCUPATION/ORBITAL ASSIGNMENT MENU
 * or q : END OF DEFINE SESSION

This menu serves very different purposes. The next subsection deals with commands required to activate and/or specify specific methods of calculation. The subsequent subsection describes commands used to select non-default options. Standard SCF calculations do not require special action, just leave the menu. The final subsection describes the settings for property calculations.