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

[Andy May]

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.:

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  
>>  
>>
>>
>>
>>
>>
>>
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>> Molpro-user at molpro.net
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> 
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