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

[Yang, Shengfu F. (Dr.)]

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 ...










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