3:13:51 PM PST - Tue, Jan 19th 2016 |
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When we optimize polycyclic aromatic system consisting of N-N bond using M06-2X/631-G*, the system fragmented into nitrogen molecule (N2) and the rest of the carbon as a ring. This fragmentation did not happen when we used other programs. Need help to fix with NWCHEM. We used NWCHEM 6.5.
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