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Assignment of Occupation Numbers

If an automatic assignment of occupation numbers is not possible or you do not except the occupation numbers generated by the EHT, you enter the following menu:

OCCUPATION NUMBER ASSIGNMENT MENU ( #e=60 #c=0 #o=0)

 s         : CHOOSE UHF SINGLET OCCUPATION
 t         : CHOOSE UHF TRIPLET OCCUPATION
 u <int>   : CHOOSE UHF WITH <int> UNPAIRED ELECTRONS
 l <list>  : PRINT MO'S FROM EHT IN <list>, (DEFAULT=ALL)
 p <index> : PRINT MO-COEFFICIENTS OF SHELL <index>
 c <list>  : CHOOSE SHELLS IN <list> TO BECOME CLOSED SHELLS
 o <index> : CHOOSE SHELL <index> TO BECOME AN RHF OPEN SHELL
 a <list>  : CHOOSE SHELLS IN <list> TO BECOME UHF ALPHA SHELLS
 b <list>  : CHOOSE SHELLS IN <list> TO BECOME UHF BETA SHELLS
 v <list>  : CHOOSE SHELLS IN <list> TO BECOME EMPTY SHELLS
 &         : REPEAT THE EXTENDED HUECKEL CALCULATION
 *         : SAVE OCCUPATION NUMBERS & GO TO NEXT ITEM
 dis       : GEOMETRY DISPLAY COMMANDS
 e         : CALCULATE EHT-ENERGY
 f         : FURTHER ADVICE
 <int>     = INTEGER
 <index>   = INDEX OF MO-SHELL ACCORDING TO COMMAND s
 <list>    = LIST OF MO-SHELL INDICES (LIKE  1-5,7-8,11)



Subsections

TURBOMOLE M