[molpro-user] xyz geometry specification problem

[Peter Knowles]

You have tripped over a change in molpro 2009 that is not  
(unfortunately) backwards compatible. As described in http://www.molpro.net/info/current/doc/manual/node98.html 
  and http://www.molpro.net/info/current/doc/update/node4.html, all of  
the options now have to be specified outside the geometry block.  
Thus ...

orient,mass
geometry={
O 0.067.......

Peter
On 25 Sep 2009, at 09:14, Cristopher Camacho wrote:

> memory,20,m
> basis=vdz
> geomtyp=xyz
> geometry={mass
>    3
> Water
> O          0.0675762564        0.0000000000       -1.3259214590
> H         -0.4362118830       -0.7612267436       -1.7014971211
> H         -0.4362118830        0.7612267436       -1.7014971211
> }
>
> hf
> mp2
> optg
> {frequencies,symm=auto
> print,low=50}

--
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place,  
Cardiff CF10 3AT, UK
Email KnowlesPJ at Cardiff.ac.uk
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