point charges and symmetry

[olehtone]

Dear all,

I tried to do a ridft calculation for benzene with D6h symmetry and included two point charges by

$point_charges
0.0 0.0 10.0 1.0
0.0 0.0 -10.0 1.0

but I just get an error

------------------------------------------------------------------------
point charges
------------------------------------------------------------------------

number of point charges read in =          2

distance threshold set to   0.10D-05


Self energy of the point charges:                0.05000000000

nuclear electrostatic interaction energy :    8.05161703199    


1e-integrals will be neglected if expon. factor < 0.327643E-10
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source            
ridft              00000000006AE156  symhpcs_.A                189  symhpcs.f
ridft              00000000006AAB53  symchargs_                160  symchargs.f
ridft              00000000004A5E1F  allone_                   232  allone.f
ridft              000000000043AA8C  MAIN__.A                 1326  ridft.f
ridft              000000000040E3BC  Unknown               Unknown  Unknown
libc.so.6          00002B55D8C144BA  Unknown               Unknown  Unknown
ridft              000000000040E2EA  Unknown               Unknown  Unknown


I manage to do calculation only with no symmetry (C1). Is point_charges only working without symmetry or have I missed something in the input. I tried different thr values as well but in vain. I'm using TURBOMOLE V6.1.

Just noticed that dscf works fine with symmetry as well.

regards,

Olli

[uwe]

Hello,

yes, this is indeed a bug which came in due to some internal restructuring of the symmetry part of the code. Will be fixed in Turbomole 6.2 which is almost ready for release.

Regards,

Uwe