From NWChem
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| 11:57:50 PM PDT - Wed, Apr 1st 2015 |
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Dear all,
I need to perform DFT calculations on large molecules containing an odd numebr of electrons.
For these calculations to converge it is very important to set the DAMPING option very high. However, as far as I know, it is not possible to change that option in a RODFT calculation. Is it still impossible also in the last NWChem release? Have you got any other suggestion to make the convergence easier? Which is the consequence of adding another molecule (far apart from the first one) with an odd number of electrons in the calculation (in order to have an overall even number of electrons)? Do you expect to alter significantly the electron density distribution?
Thank you very much
Regards
Alessandro
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