alex
yakovenko.alexander@gmail.com
>iorder(119)=-123
>iorder(120)=-119
will give this sequence (exchange with names):
123, 119, 121, 122, 120
but no this (exchange with positions):
120, 123, 121, 122, 119
right?
Regards,
Alex
>First, you should understand that the command
>IORDER(n) =a,b,c,d ....
>fills the list of orbitals (starting at position n) with orbital numbers a,b,c,d , ... A minus sign before the orbital numbermeans that the two orbitals should be exchanged( e.g.
> $guess IORDER(n)=-p $end
> is the same as
> $guess IORDER(n)=p IORDER(p)=n $end
>
>
>
>Therefore, your command
>IORDER(119)=123,119,120,121,122
>
>
>is equivalent to:
>IORDER(119)=123
>IORDER(120)=119
>IORDER(121)=120
>IORDER(122)=121
>IORDER(123)=122
>The subsequent commands IORDER(121)=-477 IORDER(122)=-475 put orbital 477 in position 121 and orbital 475 in position 122. The orbital list then becomes:
>123 | 119 | 477 | 475 | 122 orbital_id
>119 | 120 | 121 | 122 | 123 position
>you can see that orbital 120 is nowhere to be found, and that is the reason for the error you see.
>your IORDER instructions should have been:
>iorder(116)=-32
>iorder(117)=-30
>iorder(118)=-104
>iorder(119)=-123
>iorder(120)=-119
>iorder(121)=-477
>iorder(122)=-475
>
>
>The manuals are your friends!
>Pedro Silva