[molpro-user] qcisd(t): analytical gradients for geom. optimization

[Kirk Peterson]

Oleg,

use "qcisd(t) and not "rqcisd(t)"

regards,

Kirk

On Nov 24, 2009, at 7:27 AM, eurisco1 at pochta.ru wrote:

> Dear Molpro Users and Developers,
> 
> Would you allow me to address to you necessary questions:
> 
> In the Molpro manual states that analytical gradients are available for qcisd(t). I have tested simple input 
> 
> ! $Revision: 2008.1 
> 
> ***,h2o !A title
> 
> memory,150,m
> 
> r=2.5,theta=120
> 
> geometry={o;
> 
> h1,O,r;
> 
> h2,O,r,H1,theta
> 
> } 
> 
> basis=vdz 
> rhf
> rqcisd(t) 
> optg
> ---
> 
> but I have observed only messages about numerical calculations of gradients
> Numerical gradient completed. CPU-time: 0.75 sec, Elapsed: 2.50 sec
> What is wrong in my input? Are analytical gradients available for geometry optimizations if qcisd(t) method is used for calculation of energy?
> 
> Sincerely,
> 
> PhD student Oleg B. Gadzhiev
> 
> ps: Dear Jayashree, thanks for suggestion ! I'm checking three times ...
> 
> 
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