QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: marmotte on December 2, 2013, 14:18

Title: rare earth elements basis set
Post by: marmotte on December 2, 2013, 14:18

Dear ATK, could you please help to find the basis set of some rare element atoms such as :Pr, Nd, Sm, Eu ? I will apply +U correction also.

Thank you

Title: Re: rare earth elements basis set
Post by: Anders Blom on December 2, 2013, 15:36

We are working on new basis sets in general, but these elements are tricky by nature (sic!) and it will not be trivial.

Title: Re: rare earth elements basis set
Post by: marmotte on May 28, 2014, 15:11

Dear Anders,
is there any news about rare earth basis set ?
Best regards,

Title: Re: rare earth elements basis set
Post by: Anders Blom on June 2, 2014, 22:01

For some of these elements we do indeed have new sets included with ATK 2014. I haven't tested them myself yet though...