Re: ALTER keyword


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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




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