Hi everybody,
I am doing some testing calculations of NMR shielding using NWChem. But I get an error in a simple Hartree-Fock GIAO calculation of the hydrogen molecule, which is pasted below. Could you please provide me some further information about this error?
Error message?
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Chemical Shielding Tensors (GIAO, in ppm)
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0:0:nga_matmul_patch: g_b indices out of range :: -996
(rank:0 hostname:CB030205 pid:10765):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
Many thanks.
Guo
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