Here is the input:
start molecule
title m2
memory stack 1000 mb heap 100 mb global 500 mb
charge 0
geometry
Zn -0.44645 0.99674 1.11969
...
...
...
end
basis
* library aug-cc-pVTZ
end
mp2
freeze core
end
scf
maxiter 2000
end
task mp2 energy
I could try to add direct and see if it works.
Thank you!
Best,
Yue
Quote:Bert Mar 1st 8:04 pmPlease post the input deck. It fails in the SCF, and seems to have issues with reading from disk. You may try adding "direct" to the scf input block.
Bert |