[molpro-user] variables in xyz input in Molpro

[Peter Knowles]

The use of variables is outside the scope of the xyz file format.  
Instead of this, you can do

*** CO2 PE curve
geometry={
C,-1,0.0000000000,   0.0000000000,   0.0000000000
O,-1,0.0000000000,   0.0000000000,   rco1
O,-1,0.0000000000,   0.0000000000,   rco2
}

Note that also you will have to change your input such that rco1 and  
rco2 have different values for the first calculation that runs,  
otherwise the later ones will fail because the symmetry has already  
been set.

Peter

On 2 Oct 2008, at 19:34, Sunil Kumar wrote:

> Dear Users,
> I am using Molpro 2002.6 version installed on Suse 11 platform. I am  
> unable to run Molpro program with xyz input with variables in it.  
> The program looks like this:
>
> *** CO2 PE curve
>
> geomtyp=xyz
> geometry={
>    3
>    CO2
> C,      0.0000000000,   0.0000000000,   0.0000000000
> O,      0.0000000000,   0.0000000000,   rco1
> O,      0.0000000000,   0.0000000000,   rco2
> }
>
> rco1 = -1.16
> rco2 = 1.16
>
> basis = vdz
> do j=1,10
> hf
> r(j) = rco2
> ehf(j) = energy
> rco2 = rco2+0.2
> end do
>
> table r,ehf
> plot file='co2_hf.plot'
> Title Results for CO2
> ---
>
> Molpro assigns the matrix with all zeroes for co-ordinates of all  
> atoms! What is going wrong? Any kind of help is greatly appreciated.
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--
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place,  
Cardiff CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030 Email KnowlesPJ at Cardiff.ac.uk
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html


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