Posted by Oscar Rubio Pons on October 10, 2010 at 18:53:19:
In Reply to: ALTER keyword posted by Chen on September 29, 2010 at 05:27:09:
Dear Chen,
I have observed an error in your input. The Alter section must contain a line with the number of changes you like to do, then your input will be:
ALTER
2 --------> this means you want to do 2 changes.
1 4 5
1 5 6
It may just change orbital 4 by 6.
I think your input will do the same as this:
Just one change. Please try again.
ALTER
1
1 4 6
Regards
Oscar
: hi there,
: if I use alter as:
: ALTER
: 1 4 5
: 1 5 6
: I do not know how does MOLCAS perform the exchange, it will exchange orbital 4 and orbital 5 first, and then exchange 5 (which is already orbital 4 now) and 6?
: chen