Subject: Re: CCL:Ab-initio Force Constants

From: JORGE <[email-masked]>
Date: 27 Jun 1995 17:18:57 -0600 (CST)

Regarding:

>[email-masked]
>Ab-initio frequency calculations give
>force constants in cartesian and internal
>coordinates, the units being respectively
>hartree/bohr (and not hartree/bohr**2) and
>atomic units. Does somebody know how to 
>convert them in mdyn/angstrom?

Actually, the units of force constant are Ha/bohr**2
the conversion to mdyn/A**2 is

          1 mdyn/A = 0.0642305 Ha/bohr**2

Best regards
Jorge

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