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The Atomic Attributes Menu

After you specified the molecular geometry and symmetry and wrote this data to file, you will encounter the atomic attributes menu, which is the second of the four main menus. You will enter this menu, if all necessary data cannot be read from your input file or if you do not use an input file. This menu deals with the specification of basis sets and other data related to the atom type:
 ATOMIC ATTRIBUTE DEFINITION MENU  ( #atoms=5     #bas=5     #ecp=0     )

 b    : ASSIGN ATOMIC BASIS SETS
 bb   : b RESTRICTED TO BASIS SET LIBRARY
 bl   : LIST ATOMIC BASIS SETS ASSIGNED
 bm   : MODIFY DEFINITION OF ATOMIC BASIS SET
 bp   : SWITCH BETWEEN 5d/7f AND 6d/10f
 lib  : SELECT BASIS SET LIBRARY
 ecp  : ASSIGN EFFECTIVE CORE POTENTIALS
 ecpb : ecp RESTRICTED TO BASIS SET LIBRARY
 ecpi : GENERAL INFORMATION ABOUT EFFECTIVE CORE POTENTIALS
 ecpl : LIST EFFECTIVE CORE POTENTIALS ASSIGNED
 ecprm: REMOVE EFFECTIVE CORE POTENTIAL(S)
 c    : ASSIGN NUCLEAR CHARGES (IF DIFFERENT FROM DEFAULTS)
 cem  : ASSIGN NUCLEAR CHARGES FOR EMBEDDING
 m    : ASSIGN ATOMIC MASSES (IF DIFFERENT FROM DEFAULTS)
 dis  : DISPLAY MOLECULAR GEOMETRY
 dat  : DISPLAY ATOMIC ATTRIBUTES YET ESTABLISHED
 h    : EXPLANATION OF ATTRIBUTE DEFINITION SYNTAX
 *    : TERMINATE THIS SECTION AND WRITE DATA OR DATA REFERENCES TO control
 GOBACK=& (TO GEOMETRY MENU !)
The headline gives you the number of atoms, the number of atoms to which basis sets have already been assigned and the number of atoms to which effective core potentials have already been assigned. Most of the commands in this menu deal with the specification of basis sets and pseudopotentials.



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