| 7:41:38 AM PST - Wed, Feb 22nd 2017 |
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Dear all,
I have been trying to compute chemical shifts using NWChem 6.6 and I found the following problem.
If I compute shieldings for every nuclei in the molecule everything runs fine, however if shieldings are computed for only a few nuclei the computed shieldings are wrong after the first skipped nuclei. I guess that this is a trivial error regarding the indexes of the nuclei. I will appreciate any help with this issue.
Thanks in advance
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