[molpro-user] Syntax of symmetry command in MOLPRO 2009.1
Andy May
MayAJ1 at cardiff.ac.uk
Tue Aug 25 08:45:56 BST 2009
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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>
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