[molpro-user] freqdft in version 2009

[Konstantin Tokarev]

17.06.10, 21:37, "Yurii Vlasov" <vlasov.yura at gmail.com>: 
> Dear Molpro community,
> 
> Does anyone know what is the analog of keyword 'freqdft' in a new version 2009? 
> 
> 
> I just found this: 
> ! $Revision: 2006.1 $
> include procedures
> geometry={O; !Z-matrix for water
>  H1,O,R;
>  H2,O,R,H1,THETA}
> R=0.96 Ang !start bond distance
> Theta=104 !start bond angle
> basis=6-31g** !Pople basis set
> $functional=b3lyp !define fucntional (optional, b3lyp is default)
>  freqdft !run frequency calculation
> -------------
> 
> But it doesn't work in 2009 molpro.
> 
> Could you help? 
> 
> Best regards, Yurii

 geometry={O; !Z-matrix for water
  H1,O,R;
  H2,O,R,H1,THETA}
 R=0.96 Ang !start bond distance
 Theta=104 !start bond angle
 basis=6-31g** !Pople basis set

 rks,b3lyp
 optg
 frequencies

-- 
Regards,
Konstantin