| 6:51:38 AM PST - Mon, Jan 22nd 2018 |
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The issue here is the handling of (nearly) linear dependent basis functions. The default threshold for linear dependence in NWChem is 10^{-5}, while it is 10^{-6} in Gaussian (and I assume the same in the other codes you mention). With the default threshold, NWChem flags 3 vectors as linearly dependent. Changing the threshold to 10^{-6}, no vectors are flagged as linearly dependent, and I get an energy of -230.72835824 Hartree. To change the linear dependence threshold to 10^{-6} add
set lindep:tol 1.e-6
to your input.
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