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
