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Re^8: Orbitals sorting with firefly


Dear Alex,
Thank you a lot for the answer and important detail!

On Thu Oct 16 '14 8:21pm, Alex Granovsky wrote
>Dear Alex,

>I'm sorry for delay with my reply.

>Normally, I would recommend use of ASIS=.t. only together with the
>extended orbital printout:


 $contrl wide=.t. $end

>I.e. the first run should be run with wide=.t. and will punch
>orbitals using extended (full) precision. The second run,
>also with wide=.t., will read in orbitals in full precision.

>Otherwise, ASIS=.t. is potentially dangerous as (inexact) orbitals
>are not exactly orthogonal and will not be orthogonalized.

>Kind regards,
>Alex Granovsky

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