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<p class="MsoNormal"><span style="color:black">Hello Quantum Espresso Users and Developers,<o:p></o:p></span></p>
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<span style="color:black"> <o:p></o:p></span></p>
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<span style="color:black">I have completed a Lowdin charge analysis on a bare gold nanocluster system using the pseudopotentials provided by quantum espresso to gain clarity on the orbital occupancies. According to the pseudopotential for gold, there are no
6P electrons in the valence electron shell. However, the Lowdin charge analysis shows electrons occupying the P orbitals of all the atoms. Has anyone else witnessed this result? Is this result accurate or is it possibly an effect of the pseudopotential? Is
it possible for electrons to be redistributed to virtual orbitals? <o:p></o:p></span></p>
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<span style="color:black"> <o:p></o:p></span></p>
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<span style="color:black">Thanks for your help!<o:p></o:p></span></p>
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<span style="color:black"> <o:p></o:p></span></p>
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<span style="color:black">Nia Pollard<o:p></o:p></span></p>
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<span style="color:black">George Mason University<o:p></o:p></span></p>
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<span style="color:black">PhD Student | Chemistry & Biochemistry Department<o:p></o:p></span></p>
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<span style="color:black"><a href="mailto:npollard@gmu.edu" title="mailto:npollard@gmu.edu"><span style="color:#954F72">npollard@gmu.edu</span></a><o:p></o:p></span></p>
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