Subject: Re: CCL:Gamess question

From: Ioannis Kerkines <[email-masked]>
Date: Thu, 17 Oct 2002 16:47:33 +0300 (EET DST)

On Wed, 16 Oct 2002, Alessandro Contini wrote:

> Hi,
> Gamess units are Atomic Units o Hartrees, indicated also as AU
> 1 AU is equivalent to:
> 27.2107 eV
> 4.35943E-11 erg
> 6.27503E+2 Kcal/mol
> 6.57966E+15 Hz
> 2.19474E+05 cm-1
> 3.15777E+05 K

Using the 1998 CODATA recommended values of the fundamental physical
constants (Mohr and Taylor, Rev. Mod. Phys. 72(2), 351 (2000).), these
values actually become:

1 a.u. of energy (Hartree) =

27.2113834 eV
627.5094709 kcal/mol
2625.499626 kJ/mol
6.5796839 PHz
219474.631371 cm-1
315774.65 K

while 1 a.u. of length (1 bohr) = 0.5291772083 Angstroms.

Of course, one has to be careful as to which are the conversion factors
within each program.

Best regards,
Ioannis