Crashes:
start mgplusplus
charge 2
geometry units angstroms
Mg 0.0 0.0 0.0
end
basis
* library cc-pvdz
end
ccsd
freeze atomic
end
task ccsd(t) energy
Works:
start mgplusplus
charge 2
geometry units angstroms
Mg 0.0 0.0 0.0
end
basis
* library cc-pvdz
end
task ccsd(t) energy
You also get a crash with CCSD instead of CCSD(T). A TCE-based CCSD(T) run also crashes under the same conditions. Surprisingly, a TCE-based CCSD run does not crash! This works:
start mgplusplus
charge 2
geometry units angstroms
Mg 0.0 0.0 0.0
end
basis
* library cc-pvdz
end
tce
freeze atomic
ccsd
end
task tce energy
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