[molpro-user] CASPT2 optg : zmatrix.f:zmat_orient problem
dani.setia.one at gmail.com
Wed Sep 17 08:48:58 BST 2014
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.
Here, I just tested simple geometry optimization with CASPT2 (no scan
yet): As with Cartesian coord it works well, but not with z-matrix.
On 9/17/2014 1:53 AM, Federica Maschietto wrote:
> Hi Dani,
> I think you should use Cartesian coordinates eve for the geometry
> The problem in the xyz format is that you fix the origin, thus
> compromising the completion of the geometry optimization.
> Inviato da iPhone
> Il giorno 17/set/2014, alle ore 07:22, Dani Setiawan
> <dani.setia.one at gmail.com <mailto:dani.setia.one at gmail.com>> ha scritto:
>> Dear molpro users,
>> I got this error when doing geometry optimization with CASPT2:
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