Dear developer:
I want to optimize the ground state triplet (not the excited state triplet) by setting it up as follows?
OCCUPATION NUMBER ASSIGNMENT MENU ( #e=1782 #a=892 #b=890)
s : CHOOSE UHF SINGLET OCCUPATION
t : CHOOSE UHF TRIPLET OCCUPATION
u <int> : CHOOSE UHF WITH <int> UNPAIRED ELECTRONS
uf <int> : AS u, BUT ALLOW FRACTIONAL OCCUPATION NUMBERS
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)
ENTER COMMAND
I should chose t,right?
Best wishes
