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<div class="moz-cite-prefix">I wish I could. I will need to use
z-matrix as I want to do (later) relaxed scan of the geometry. I
don't think MOLPRO can do this with Cartesian (or redundant)
coord, cmiiw. So I must stick with Z-matrix.<br>
<br>
Here, I just tested simple geometry optimization with CASPT2 (no
scan yet): As with Cartesian coord it works well, but not with
z-matrix. <br>
<br>
Dani<br>
<br>
On 9/17/2014 1:53 AM, Federica Maschietto wrote:<br>
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<div>Hi Dani, </div>
<div>I think you should use Cartesian coordinates eve for the
geometry optimization,</div>
<div>The problem in the xyz format is that you fix the origin,
thus compromising the completion of the geometry optimization.</div>
<div>Bye </div>
<div><br>
Inviato da iPhone</div>
<div><br>
Il giorno 17/set/2014, alle ore 07:22, Dani Setiawan <<a
moz-do-not-send="true" href="mailto:dani.setia.one@gmail.com">dani.setia.one@gmail.com</a>>
ha scritto:<br>
<br>
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Dear molpro users,<br>
<br>
I got this error when doing geometry optimization with CASPT2:<br>
<i></i><br>
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