Thank you for your fast reply!
This is what i get
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 0.00000000 0.00000000 2.40704811
2 H 1.0000 2.99532399 0.00000000 -1.97853091
3 H 1.0000 -2.99532399 0.00000000 -1.97853091
and
Total SCF energy = -91.854423876863
For the "task scf gradient" i get the output
RHF ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 0.000000 0.000000 0.221431 0.000000 0.000000 115.996131
2 H -1.430428 0.000000 -0.885722 51.405261 0.000000 -57.998066
3 H 1.430428 0.000000 -0.885722 -51.405261 0.000000 -57.998066
So, all of the results above don't come close to your solution values. I guess that my build is not working in all aspects. But since the executable "nwchem" is written without me getting any error messages, can you point me in some direction where to look for error and debugging information?
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