[molpro-user] Syntax of symmetry command in MOLPRO 2009.1

[Terry Frankcombe]

Hi Andy

On Tue, 2009-08-25 at 08:45 +0100, Andy May wrote:
> Terry,
> 
> This is because you have made exactly the error which is in the manual
> and being discussed. The equals sign should be a comma, i.e.:

Certainly.  But why should this cause a segfault in multi?  It should be
a no-op, surely?

Ciao
Terry


> 2009.1 input:
> 
>   ! uncommenting this (and removing NoSym form the geom) segfaults
> symmetry,NoSym
> geometry={ ! NoSym
> 
> 2008.1 input:
> 
>   ! uncommenting this (and removing NoSym form the geom) segfaults
> !symmetry,NoSym
> geometry={ NoSym
> 
> Best wishes,
> 
> Andy
> 
> Terry Frankcombe wrote:
> > Hi folks
> > 
> > It just so happens that I've been fighting with this very thing!
> > 
> > It gets worse though.  If I specify symmetry=NoSym then the multi
> > program segfaults.  That's after a successful SCF calculation, in 2008.1
> > and 2009.1 on two different architectures.  The geometry in my case is
> > C1 (see below).  Specifying NoSym in the geometry block or letting
> > molpro work out there's no nontrivial symmetry works fine in 2006.1 and
> > 2008.1 (and 2009.1 for the latter case).
> > 
> > Is there a special variable "symmetry" that's being clobbered or
> > something?
> > 
> > 
> > basis=VDZ
> >   ! uncommenting this (and removing NoSym form the geom) segfaults
> > !symmetry=NoSym
> > geometry={ NoSym
> >            O1
> >            H1 O1 rOH1
> >            H2 O1 rOH2 H1 aHOH
> >            O2 O1 rOO H1 aOOH H2 di}
> > rOH1 = 1.830
> > rOH2 = 1.830
> > aHOH = 102
> > rOO = 4.0
> > aOOH = 50
> > di   = 160
> > {HF; WF 18 1 2}
> > {CASSCF}
> > 
> > 
> > 
> > 
> > On Mon, 2009-08-24 at 18:52 -0400, jacek klos wrote:
> >> Dear Molpro Users, 
> >>
> >> The current manual for 2009.1 version of Molpro specifies  geometry
> >> input in 10.1 Section. There is
> >> a syntax for symmetry command as: [SYMMETRY={ options }].
> >> The above syntax doesn't work, the one which works ( and can be found
> >> in some of the inputs in the 'examples' folder in Molpro source tree) 
> >> is the following: [SYMMETRY,options] , where options are the same as
> >> 10.1 Section explains, for example 'symmetry,x,y' to get C2v symmetry.
> >>
> >>
> >> Best regards
> >> Jacek  Klos  
> >>  
> >>
> >>
> >>
> >>
> >>
> >>
> >> _______________________________________________
> >> Molpro-user mailing list
> >> Molpro-user at molpro.net
> >> http://www.molpro.net/mailman/listinfo/molpro-user
> > 
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