[molpro-user] Convergence problems with SCF
sunil.phys at gmail.com
Mon Mar 23 06:04:00 GMT 2009
I am trying to calculate potential energy curves for CO2 molecular ion. When
I am trying to do calculations for a set of radial distances, it does not
converge (even in the SCF level) starting from some point. But when I do
calculations for those points separately, the program converges. Please
share with me if you have any idea why it is happening so.
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