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

[eurisco1 at pochta.ru]

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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