| 6:27:06 PM PDT - Tue, Sep 23rd 2014 |
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Guillaume
The 6.1 number is the correct one.
If you replace the z-matrix geometry with a cartesian one and run it through NWChem 6.3 again,
you will see that now the 6.3 and 6.1 energies agree
C 0.00000000 1.00795027 -0.00000000
H 0.00000000 -0.08104973 -0.00000000
H 1.02653658 1.37146594 -0.00000000
H -0.51326829 1.37146594 -0.88900676
H -0.51326829 1.37146594 0.88900676
H 0.00000000 -10.08104973 -0.00000000
The bug present in 6.3 was fixed in 6.5 that was just released a few days ago.
I strongly encourage you to move to NWChem 6.5
http://nwchemgit.github.io/index.php/Download
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