The General Options Menu

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)

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 : OPTIONS AND DATA GROUPS FOR rimp2 and mpgrad cc : OPTIONS AND DATA GROUPS FOR ricc2 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 senex : seminumeric exchange parameters hybno : hybrid Noga/Diag parameters dsp : DFT dispersion correction 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 SESSIONThis 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.

- Important commands
- DFT calculations
- RI-
*J*calculations - MARI-
*J*option - Multiple auxiliary basis sets
- RI in SCF calculations
- Optimization to minima and transition structures using STATPT
- Excited states, frequency-dependent properties, and stability analysis
- MP2 and RI-MP2
- CC2 calculations
- 2nd analytical derivatives

- Special adjustments

- Relax Options
- Optimization Methods
- Coordinate Updates
- Interconversion Between Internal and Cartesian Coordinates
- Updating the Hessian
- General Boundary Conditions for Update
- Special Boundary Conditions for Ahlrichs and Pulay Updates
- Initialization of the Hessian

- Definition of External Electrostatic Fields
- Properties