From NWChem
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Just Got Here
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| 8:04:26 PM PST - Fri, Dec 16th 2016 |
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Hi,
I was wondering whether there are any plans to combine the functionality of the occup keyword in gaussian basis set dft calculations with the cgmin convergence procedure in future releases of nwchem? I am currently running some calculations on metal clusters, and I'm finding that the cgmin convergence algorithm is far more reliable than traditional convergence methods for these systems (even with a lot of damping, fractional occupancies, or DIIS with a large number of iterations stored in memory, or combinations of the above), but right now I am not able to use it in calculations of core-excited species, which is turning out to be a bit of a difficulty...
For reference, if I do use the occup keyword and cgmin together, "nothing happens", i.e. the orbitals are simply occupied in the same way they would be without the occup keyword. Also: http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id1046/cgmin_and_occup.html
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