alex
yakovenko.alexander@gmail.com
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
>
>
>