[molpro-user] nocheck in optg
Alexander Mitrushchenkov
Alexander.Mitrushchenkov at univ-paris-est.fr
Fri Feb 5 09:47:47 GMT 2010
Well, if you run molpro in the standard way, like 'molpro file.inp',
then both file.out and file.log are created and you can investigate them.
Maybe, you just need to increase the MAXIT? Note that molpro
uses more tight convergence thresholds when running OPTG.
Alexander
On Friday 05 February 2010 10:43:34 am you wrote:
> Alexander,
>
> The point is just to try to make an extrapolation for my system under
> study. I have from the geometry optimized with QZ, so, I Do not understand
> why the 5Z basis does not work.
> on the other hand, I don't have the file .log, but does not reach that
> point.
>
> I have found with previous calculations that my system is well described
> with a monoreferencial calculation, so, CCSD should be working..
> what's happening with the calcultations..
> NOw, I'll try to change the integral thresholds..
>
> well, thanks again
>
> NAtalia.
>
>
>
>
>
>
> On 5 February 2010 09:37, Alexander Mitrushchenkov <
>
> Alexander.Mitrushchenkov at univ-paris-est.fr> wrote:
> > On Thursday 04 February 2010 02:50:26 pm Natalia Inostroza wrote:
> > > Hi users.
> >
> > Natalia,
> >
> > yes, indeed molpro ignores NOCHECK and many other options during
> > geometry optimization. This has a very sound base: if your energy
> > is not converged, then geometry optimization most probably will fail,
> > as it may contain artificial jumps etc, and in case of analytic gradients
> > (not implemented for CCSD(T) though) it relies on the fact that the WFs
> > are fully convergent. There is no way to override this, and it would be
> > not a good idea anyway. So, instead you should understand the reasons of
> > bad convergence looking at your log file. If the reason is the too big
> > jump in geometry, you should play with optg step parameters, trust ratio
> > etc etc.
> > If the reason is the bad convergence of CCSD(T) itself, close to optimal
> > geometry, this may indicate the multi-reference character and so
> > CCSD(T) is not adequate. Maybe, tightening the integral thresholds,
> > change of the basis set, etc, could help.
> >
> > Best,
> >
> > Alexander
> >
> > > 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.
> >
> > --
> > Dr. Alexander Mitrushchenkov, IGR
> > Laboratoire de Modélisation et Simulation Multi Echelle
> > UMR 8208 CNRS
> > Université Paris-Est Marne-la-Vallée
> > 5 Bd Descartes
> > 77454 Marne la Vallée, Cedex 2, France
> >
> > Phone: +33(0)160957316
> > Fax: +33(0)160957320
> > e-mail: Alexander.Mitrushchenkov at univ-mlv.fr
> > -----------------------------------------
>
--
Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle
UMR 8208 CNRS
Université Paris-Est Marne-la-Vallée
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France
Phone: +33(0)160957316
Fax: +33(0)160957320
e-mail: Alexander.Mitrushchenkov at univ-mlv.fr
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