[molpro-user] CCSD(T) RHF not converging

[Jörg Saßmannshausen]

Hi Kirk,

thanks for your suggestions. It seems to work now!

All the best

Jörg


On Mittwoch 29 Juli 2009 you wrote:
> Hi Jörg,
>
> yes, the input below should work - Molpro is one of the few codes I
> know that will do this seamlessly.
>
> good luck!
>
> -Kirk
>
> On Jul 29, 2009, at 2:15 AM, Jörg Saßmannshausen wrote:
> > Hi Kirk,
> >
> > thanks for the reply.
> > I am currently trying it with the
> > hf,maxit=300
> > lets see if that is working.
> > The MP2 calculation was performed with a different program and a
> > different
> > basis set. That seemed to have worked without much problems.
> >
> > I am not sure about the HF/6-31G* before I am doing the HF/cc-pVTZ
> > calculation. I actually have tried that (with a different program)
> > but I was
> > unable to read the MO (which probably makes sense if one thinks
> > about it).
> > So the input would be something like that:
> >
> > basis=6-31G*
> > hf
> > basis=cc-pVTZ
> > hf
> > ccsd(t)
> >
> > or?
> >
> > Lets see if it is picking up the 300 iterations this time and if it is
> > converging.
> >
> > All the best from Glasgow!
> >
> > Jörg
> >
> > On Tuesday 28 July 2009 17:22:50 Kirk Peterson wrote:
> >> Jörg,
> >>
> >> in terms of the maxit option try either
> >>
> >> hf,maxit=100
> >>
> >> or
> >>
> >> hf;maxit,100
> >>
> >> You mention the structure was optimized at the MP2 level.  Was this
> >> with Molpro and did you not see
> >> HF convergence problems there?  You could perhaps try put a HF/6-31G*
> >> calculation in front of  your
> >> cc-pVTZ one to see if that will generate better starting orbitals.
> >>
> >> regards,
> >>
> >> Kirk
> >>
> >> On Jul 28, 2009, at 3:16 AM, Jörg Saßmannshausen wrote:
> >>> Dear Sarandis,
> >>>
> >>> thanks for the swift reply.
> >>>
> >>> I am trying it now as a serial run, see if that makes a difference.
> >>>
> >>> What I cannot work out is, despite setting
> >>> maxit=300
> >>> or
> >>> gmaxit=300
> >>> I still get
> >>> MAX. NUMBER OF ITERATIONS:       60
> >>> in the
> >>> 1PROGRAM * RHF-SCF (CLOSED SHELL)
> >>> section of the output. Anybody an idea what I am doing wrong here?
> >>>
> >>> All the best
> >>>
> >>> Jörg
> >>>
> >>> On Tuesday 28 July 2009 10:15:23 you wrote:
> >>>> Dear  Jörg, hello
> >>>>
> >>>> I am having a similar problem with ccsd(t) calculations using
> >>>>
> >>>> 2006.1 molpro running in 8 parallel processors. In the past,
> >>>>
> >>>> the same input was ok for sequential run on a different computer.
> >>>>
> >>>> I was wondering whether you experience the same problem if
> >>>>
> >>>> you run it on a sequential mode? I think by the end of today,
> >>>>
> >>>> I will be able to see whether the problem with my input file
> >>>> appears
> >>>>
> >>>> only in the parallel version ...
> >>>>
> >>>> With best wishes,
> >>>> Sarandis
> >>>
> >>> --
> >>> *************************************************************
> >>> Jörg Saßmannshausen
> >>> Research Fellow
> >>> University of Strathclyde
> >>> Department of Pure and Applied Chemistry
> >>> 295 Cathedral St.
> >>> Glasgow
> >>> G1 1XL
> >>>
> >>> email: jorg.sassmannshausen at strath.ac.uk
> >>> web: http://sassy.formativ.net
> >>>
> >>> Please avoid sending me Word or PowerPoint attachments.
> >>> See http://www.gnu.org/philosophy/no-word-attachments.html
> >>> _______________________________________________
> >>> Molpro-user mailing list
> >>> Molpro-user at molpro.net
> >>> http://www.molpro.net/mailman/listinfo/molpro-user
> >
> > --
> > *************************************************************
> > Jörg Saßmannshausen
> > Research Fellow
> > University of Strathclyde
> > Department of Pure and Applied Chemistry
> > 295 Cathedral St.
> > Glasgow
> > G1 1XL
> >
> > email: jorg.sassmannshausen at strath.ac.uk
> > web: http://sassy.formativ.net
> >
> > Please avoid sending me Word or PowerPoint attachments.
> > See http://www.gnu.org/philosophy/no-word-attachments.html
> > _______________________________________________
> > Molpro-user mailing list
> > Molpro-user at molpro.net
> > http://www.molpro.net/mailman/listinfo/molpro-user



-- 
*************************************************************
Jörg Saßmannshausen
Research Fellow
University of Strathclyde
Department of Pure and Applied Chemistry
295 Cathedral St.
Glasgow
G1 1XL

email: jorg.sassmannshausen at strath.ac.uk
web: http://sassy.formativ.net

Please avoid sending me Word or PowerPoint attachments.
See http://www.gnu.org/philosophy/no-word-attachments.html