[ghemical-devel] Ghemical abend
Jason Rigby
jdrig2 at student.monash.edu
Fri Aug 29 10:43:13 EDT 2008
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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