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Thomas
thomaspijper@hotmail.com

The problem is that you didn't specify a basis set for the Pu atom. Though you did specify an ECP for Pu, you also have to use a basis set to describe its valence electrons -- the ECP describes only core electrons.


Kind regards,
Thom




On Tue Jun 19 '12 4:10am, Ritesh wrote
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>Dear All,

>During the optimization of Pu complex, the following error was observed.

>"ILLEGAL GENERAL  BASIS FUNCTION REQUESTED."

>Please advice.

>The input file is attached.

>