From: |
JORGE <JSMCM \\at// jazz.ucc.uno.edu> |
Date: |
27 Jun 1995 17:18:57 -0600 (CST) |
Subject: |
Re: CCL:Ab-initio Force Constants |
Regarding:
>dcav &$at$& loriot.lsmc.u-bordeaux.fr
>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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* Dr. Jorge M. Seminario * e-mail: jsmcm : at : uno.edu *
* Assistant Professor for Research * jsmcm &$at$& jazz.ucc.uno.edu *
* Department of Chemistry * Phone: 504-286-7216 (off.) *
* University of New Orleans * Fax: 504-286-6860 (off.) *
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* USA * *
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