[molpro-user] Syntax of symmetry command in MOLPRO 2009.1
Andy May
MayAJ1 at cardiff.ac.uk
Tue Aug 25 09:20:00 BST 2009
Terry,
The 'SYMMETRY' internal variable is indeed the variable which is altered
by the:
[symmetry,options]
directive, so modifying with symmetry= is not recommended. Whilst it is
not recommended to use or modify this variable, actually you will find that:
symmetry='NoSym'
does work, although this may not be the case in the future so please
don't use this syntax. The reason you see the segfault without the quotes:
symmetry=NoSym
is because the program is expects non-quoted numbers to be numeric.
Furthermore, if you don't perform any quantum chemistry, the following
complete input will work just fine:
symmetry='hello world'
show,symmetry
Although, once again I would strongly recommend the choice of a
different variable name.
Best wishes,
Andy
Terry Frankcombe wrote:
> 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
>>>>
>>>>
>>>>
>>>>
>>>>
>>>>
>>>>
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