| 5:13:15 AM PST - Tue, Jan 23rd 2018 |
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Many thanks,
this is working fine and all frequencies are now positive.
I have just a few questions concerning this adaption. How did you hit on that ? Are there some lines in the outputfile, which show excplicitly that one must adjust the grid ? If yes how do these output lines look like ?
What does the numerical frequency analysis of NWChem do different from the analytical? Was this a hint for this being a grid issue?
How did you specify the values for the elements that is: se 750 and cd 250 ?
How can I specify appropriate lebedev grid values fo other elements for example for Sn ?
And just for my common understanding: With your adaption we have changed the angular grid haven't we? Is it now bigger or smaller than before?
Does the grid for the radial integration remain unchanged ?
I am very grateful for your reply. Thank you in advance.
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