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

[Kirk Peterson]

QCISD(T) is for closed-shell only.  Use RCCSD(T) or UCCSD(T) for open-shell, but of course analytical gradients are not currently available for those methods.

-Kirk

On Nov 24, 2009, at 12:38 PM, Yang, Shengfu F. (Dr.) wrote:

> Dear All,
>  
> I have tried with RQCISD(t) before. The program collapsed immidiately after the starting point. I guess MOLPRO does not allow rqcisd calculation. Is this true?
>  
> Cheers,
>  
> Shengfu
> -------------------------
> Dr. Shengfu YANG
> Department of Chemistry
> University of Leicester
> Leicester LE1 7RH
> UK
> Tel: +44-116 252 2127
> Fax: +44-116 252 3789
> -------------------------
> From: molpro-user-bounces at molpro.net [molpro-user-bounces at molpro.net] On Behalf Of eurisco1 at pochta.ru [eurisco1 at pochta.ru]
> Sent: 24 November 2009 15:27
> To: molpro-user at molpro.net
> Subject: [molpro-user] qcisd(t): analytical gradients for geom. optimization
> 
> 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 ...
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20091124/f9a35608/attachment.html>