[molpro-user] isotope vibrational frequencies

[Kirk Peterson]

Jeremy,

just add a line like the following somewhere before your frequency  
command:

mass,iso,H=2.0141018,Cl=34.96885271

assuming you've saved file 2 to a permanent file, the frequency  
calculation will automatically restart with
new masses if you just comment out any commands before the freq card.

See Sec. 12.7 of the manual.

regards,

Kirk

On Dec 8, 2008, at 9:21 PM, Jeremy Merritt wrote:

> Dear Molpro Users,
>
> How does one calculate vibrational frequencies for specific isotopes,
> say HCl vs DCl.
> I tried the following but this doesn't do anything.  I'm using molpro
> 2008.1.  Any help is greatly appreciated. I would also like to  
> calculate
> the Hessian only once, but this is not in my example below.
>
> geometry={X,Y,ANGSTROM
> H,
> Cl, H, R1}
>
> R1 = 1.25
> basis=VDZ
>   MASS,H=1
>   {HF}
>   {OPTG}
>   {Frequencies}
>
>   MASS,H=2
>   {Frequencies,new}
>
> Jeremy
>
> -- 
> Jeremy Merritt, PhD
> Department of Chemistry
> CB 212 Atwood Hall
> Emory University
> Atlanta, Ga 30322
> Voice: 404-727-0029
> Fax: 404-727-6586
> Email: jeremy.merritt at emory.edu
>
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