Units of Morse potential

Chuong nguyen.h... at gmail.com
Wed Nov 6 13:12:55 CET 2013


There is indeed a problem, if you try to convert to Hartree and bohr^-1 you 
get this error message:
**************************************************************************
 *** 13:04:44 ERRORL2 in input_parsing:get_r_val Incompatible units.    ***
 *** Defined as (bohr^-2hartree) specified in input as (hartree). These ***
 *** units are incompatible!                                            ***
 **************************************************************************


 **************************************************************************
 *** 13:04:44 ERRORL2 in input_parsing:get_r_val Incompatible units.    ***
 *** Defined as (bohr^-2hartree) specified in input as (bohr^-1). These ***
 *** units are incompatible!                                            ***
 **************************************************************************

The default units have dimensional problem. I suppose until it get fixed, 
we have to convert somehow the factors by hand but the that's quite 
problematic with the wrong units.

Le vendredi 6 janvier 2012 18:58:02 UTC+1, Matt W a écrit :
>
> Hi,
>
> when adding a classical Morse potential is there a way to change the 
> units, and the defaults are Hartree and bohr^-1?
>
> It appears to need a list of parameters set under the keyword K, but for 
> the Morse potential K1 and K2 have different dimensions...
>
> K1*[(1-exp(-K2*(R-R0)))^2-1])
>
> Sorry, it's too late on Friday to go digging into the input parser.
>
> Cheers,
>
> Matt
>
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