Re: Alter orbitals in RASSCF

Posted by Roland Lindh on December 30, 2001 at 16:02:47:

In Reply to: Alter orbitals in RASSCF posted by Pablo Wessig on December 30, 2001 at 11:00:29:

Dear Pablo,
I see your point and I agree that a facility to change the obital order on-the-fly could be
of some use. However, don't you have to stop the calculation anyhow, this to check the
order of the orbitals and maybe ask for an alternative order. So for most cases a new
facility like the one you are asking for would not be of any use. I suggest that you use
our bug report facility to report your suggestion (check the options so that you report it
as a suggetion and not as a bug).

-roland

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: Dear Pablo, : I see your point and I agree that a facility to change the obital order on-the-fly could be : of some use. However, don't you have to stop the calculation anyhow, this to check the : order of the orbitals and maybe ask for an alternative order. So for most cases a new : facility like the one you are asking for would not be of any use. I suggest that you use : our bug report facility to report your suggestion (check the options so that you report it : as a suggetion and not as a bug). : -roland