It looks like PM6 in GAMESS is working, but we need to test it for more elements. Here's how I generated the MOPAC input files. First I made a list of SMILES strings for for most of the elements, which I then converted to sdf files with smiles2coord.py. The I used OpenBabel to convert to MOPAC input files.
The implementation is only done for RHF so the molecules need to be closed shell. So, for example for Sc I used ScCl$_3$ For many of transition metals I couldn't really think of a closed shell molecule, so I didn't include those elements. For the non-metals the Cactus server automatically adds hydrogen. Cactus also interprets names like Sc as sulphur, so square brackets are needed.
This work is licensed under a Creative Commons Attribution 3.0 Unported License.
The implementation is only done for RHF so the molecules need to be closed shell. So, for example for Sc I used ScCl$_3$ For many of transition metals I couldn't really think of a closed shell molecule, so I didn't include those elements. For the non-metals the Cactus server automatically adds hydrogen. Cactus also interprets names like Sc as sulphur, so square brackets are needed.
This work is licensed under a Creative Commons Attribution 3.0 Unported License.
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