Dear all,<br /><br />I think this is a very sinmple question. But I get errors when I try to do it. <br /><br />I have the attached cp2k input file which is working with 'Pade' functional. I need to make it run withÂ
<span style="font-size: 11pt; font-family: Aptos, sans-serif;">B3LYP-D3 functional. How do I have to change basis set etc. <br /><br />I really appriciate your help. </span><div><span style="font-size: 11pt; font-family: Aptos, sans-serif;"><br /></span></div><div><span style="font-size: 11pt; font-family: Aptos, sans-serif;">With best regards,<br />Ruvini</span></div>
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