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The MO Start Vectors Menu

This menu serves to define the occupation numbers, and to generate the start vectors for HF-SCF and DFT calculations. They may be constructed from earlier SCF calculations (perhaps employing another basis set, type use), by Hamilton core guess (hcore), or by an extended Hückel calculation which can be performed automatically (eht). An occupation of the start orbitals will be proposed and can be modified if desired.
OCCUPATION NUMBER & MOLECULAR ORBITAL DEFINITION MENU

 CHOOSE COMMAND
 infsao     : OUTPUT SAO INFORMATION
 atb        : Switch for writing MOs in ASCII or binary format
 eht        : PROVIDE MOS && OCCUPATION NUMBERS FROM EXTENDED HUECKEL GUESS
 use <file> : SUPPLY MO INFORMATION USING DATA FROM <file>
 man        : MANUAL SPECIFICATION OF OCCUPATION NUMBERS
 hcore      : HAMILTON CORE GUESS FOR MOS
 flip       : FLIP SPIN OF A SELECTED ATOM
 &          : MOVE BACK TO THE ATOMIC ATTRIBUTES MENU
 THE COMMANDS  use  OR  eht  OR  *  OR q(uit) TERMINATE THIS MENU !!!
 FOR EXPLANATIONS APPEND A QUESTION MARK (?) TO ANY COMMAND



Subsections

TURBOMOLE M