[molpro-user] isotope vibrational frequencies

[Jeremy Merritt]

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