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Orbital Specification Menu

define provides the possibility to assign the occupation numbers of the MOs manually, if you like. To do that, use the command man in the occupation number main menu and you will arrive at the following submenu:

------------- ORBITAL SPECIFICATION MENU --------------

<label> <list>  : select orbitals within <list>
-<label> <list> : skip orbitals within <list>
&               : ignore input for last label
clear           : clear all assignments
p(rint)         : print actual orbital selection
for help, type ? or help // for quit, type * or q(uit)


Depending on whether you are in the closed- or in the open-shell section, the commands of this menu refer only to the corresponding type of orbitals. The commands of this menu do not need much explanation. is the irrep label of one irreducible representation of the molecular point group (e.g. a1, b2, t1g, ...). is a list of orbital indices within this irrep (e.g. 1,2,4 or 1-8,10,11). p or print will give you the same listing of the orbital occupations as you saw before entering this menu. After you leave this submenu, you will be back in the occupation numbers main menu.



TURBOMOLE M