DO loop with a.u. instead of ANG?

[CLAIRE]

Is it possible to specify different unit in do loop?

I have a loop:

DR=0.05
DO R=0,50,DR,ANG

where I change a bond-length by R each iteration.  Can I make DR and R in units of a.u. instead of angstrom?  Is there a built-in AU I can specify, or do I need to divide by values manually to convert?

Thanks!

[Hans-Joachim Werner]

if you don't give r and dr a unit they they will be in au (and of course remove ANG from the do statement). But if r,dr have unit ANG beforehand you can specify „bohr“ to force au:

r=0 ang
dr=0.05 ang
do r=0,10,dr bohr
show r
enddo

Best wishes

Joachim

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