[ghemical-devel] Ghemical abend

[Jason Rigby]

Hello,
Does anyone know how to avoid this error when doing a quantum mechanical
geometry optimisation?

terminate called after throwing an instance of 'sc::ToleranceExceeded'
  what():  exception:   ToleranceExceeded
description: AccResultInfo::update(): desired accuracy not achieved
location:    /build/buildd/mpqc-2.3.1/src/lib/util/misc/compute.cc:248
value:       0.126875
tolerance:   1e-08

Aborted

I'm using ghemical 2.95 from the ubuntu repository.

Cheers,
Jason
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