[molpro-user] bohr-angstrom conversion

[Grant Hill]

Dear Stephen,

Put angstrom at the top of your geometry block, e.g.,

geometry= {angstrom
H,, 0.0, 0.0, 0.0,
C,, 0.0, 0.0, 2.0396,
C,, 0.0, 0.0, 4.3704,
C,, 0.0, 0.0, 7.0060,
C,, 0.0, 0.0, 9.3485,
}

Note, I didn't test this as I don't have a 2006.1 installed anywhere.

HTH,

Grant


On 24 Sep 2009, at 06:33, Stephen Harrison wrote:

> Dear users,
> I am using 2006.1 to run some calculations and just have a simple
> question. When using xyz geometry type how do I get the input read as
> angstroms? The manual suggests that by default xyz type was in this  
> unit
> but the output still reads it in Bohr, where abouts should the  
> ANGSTROM
> keyword be put? Jobfile as below:
>
> geomtyp={
> xyz
> }
>
> geometry= {
> H,, 0.0, 0.0, 0.0,
> C,, 0.0, 0.0, 2.0396,
> C,, 0.0, 0.0, 4.3704,
> C,, 0.0, 0.0, 7.0060,
> C,, 0.0, 0.0, 9.3485,
> }
>
>
>
> Thanks,
> Stephen
>
> -- 
> Stephen Harrison, Msci.
> stephen.harrison at ucl.ac.uk
> stephen at quantemol.com
>
> Department of Physics & Astronomy,
> University College London,
> Gower Street,
> London   WC1E 6BT, UK
>
> Work Tel: +44 (0)20 7679 (ext.3476)
> Mob: 07790 242 874
>
>
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