ALTER keyword


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Posted by Chen on September 29, 2010 at 05:27:09:

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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if B is 1s22s22p1, what is Li?

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