[molpro-user] bohr-angstrom conversion

[Stephen Harrison]

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,
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