| 2:40:58 PM PDT - Wed, Mar 14th 2018 |
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Hi Edoapra.,
I tried to use "molden" in the dft section and used the resulting molden. However, it didn't improve my answer. I suspect that this might be due the inaccurate overlap matrix. The overlap matrix that I'm getting from nwchem prints only upto 5 decimal digits. I'm using "print ao overlap" in my dft section. Is there a way to increase the accuracy of the overlap matrix that's printed?
If you feel that the overlap matrix is not the issue, then I'm back to getting the correct molden file.
Thanks,
Bikash
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