[molpro-user] nocheck in optg

[Natalia Inostroza]

Hi users.
I'm working with MOLPRO 2009.1.
I have a problem with the option nocheck in RCCSD(T).

Input

***,a2
gthresh,energy=1.d-10,gradient=1.d-3,step=1.d-3
gprint,basis,orbital,civector

MEMORY,2300.0,M
basis=av5z
bohr;
geomtrry={....}

{hf,wf,34,1,0;}
{RCCSD(T),NOCHECK;}
OPTG;

 Energy with triples contribution (RCCSD(T) converges, BUT  when it begins
to optimize the geometry to give me a failure
that it's a message:

?WARNING:NO CONVERGENCE. TRIPLES WILL DONE ANYWAY SINCE THE NOCHECK OPTION
IS SET.

I THINK NOT CONSIDER THE OPTION NOCHECK IN GEOMETRY OPTIMIZATION.  I have
used different routes, but the problem continues. ANYONE KNOW HOW TO SOLVE
THIS.

thank you very much.

-- 
Dra. Natalia Pilar Inostroza
Instituto de Estructura de la Materia (CSIC)
C\ Serrano 121 28006, Madrid (SPAIN)
Tel: (0034) 91 561 68 00 - ext: 2417
Fax: (0034) 91 564 55 57
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