[molpro-user] Syntax of symmetry command in MOLPRO 2009.1
Terry Frankcombe
tjf at rsc.anu.edu.au
Tue Aug 25 08:13:05 BST 2009
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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