Asympotic correction .DFTAC does not work for open shell species
Issue reported on the Dalton forum (http://forum.daltonprogram.org/viewtopic.php?f=9&t=937):
Dear Dalton Community,
I was testing the .DFTAC correction and it works well for closed shell species, e.g. it improves the accuracy of such properties as static polarizability.
However, Dalton ignores it in the case of open shell atoms (molecules), the outputs with and without .DFTAC are identical in this case. Moreover, the value of Beta IP is printed the same as Alpha IP in the output though they were different in the input. The same inputs (with correct IP) for closed shell Ar gave different results.
I am attaching the test inputs for Li atom.
Is it something that has to be corrected in the future Dalton releases?
Best regards, Leonid
Edited by Jógvan Magnus Haugaard Olsen