Hi NWCHME users,
I've run into an error when running shielding calculation for a small models. I searched this error in the forum, but I cannot fine any similar cases.
The error message reads
NWChem Input Module
-------------------
NMR shielding tensor for D2-silica
----------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
D2H symmetry detected
atom = 8
op = 1
xnew 2.9958372264455448 5.4752408502180581 1.6737425035309268
------------------------------------------------------------------------
sym_map: no match for 1000*op+atom 1008
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
28: end
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
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