<div dir="ltr"><div><font face="courier new,monospace">Dear cp2k users,</font></div><div><font face="courier new,monospace"><br></font></div><div><font face="courier new,monospace">After reading several posts on this board I have included in my input file the following:</font></div><div><font face="courier new,monospace"><br></font></div><div><span lang="EN"><p><font face="courier new,monospace"> &KIND Cu </font></p><font face="courier new,monospace">
</font><p><font face="courier new,monospace"> BASIS_SET DZVP-MOLOPT-SR-GTH </font></p><font face="courier new,monospace">
</font><p><font face="courier new,monospace"> POTENTIAL GTH-PBE-q11</font></p><font face="courier new,monospace">
</font><p><font face="courier new,monospace"> &BS</font></p><font face="courier new,monospace">
</font><p><font face="courier new,monospace"> &ALPHA</font></p><font face="courier new,monospace">
</font><p><font face="courier new,monospace"> NEL -1 0</font></p><font face="courier new,monospace">
</font><p><font face="courier new,monospace"> L 0 2</font></p><font face="courier new,monospace">
</font><p><font face="courier new,monospace"> N 4 3</font></p><font face="courier new,monospace">
</font><p><font face="courier new,monospace"> &END</font></p><font face="courier new,monospace">
</font><p><font face="courier new,monospace"> &BETA</font></p><font face="courier new,monospace">
</font><p><font face="courier new,monospace"> NEL -1 -2</font></p><font face="courier new,monospace">
</font><p><font face="courier new,monospace"> L 0 2</font></p><font face="courier new,monospace">
</font><p><font face="courier new,monospace"> N 4 3</font></p><font face="courier new,monospace">
</font><p><font face="courier new,monospace"> &END</font></p><font face="courier new,monospace">
</font><p><font face="courier new,monospace"> &END BS</font></p><font face="courier new,monospace">
</font><p><font face="courier new,monospace"> &END KIND </font></p><p><font face="courier new,monospace"><br></font></p><p><font face="courier new,monospace">In this calculation I want to compare a triplet to a singlet biradical state, so there is another electron on another molecule (nitric oxide) that can be singlet or triplet coupled to the Cu atom. The total charge on the system is zero.</font></p><p><font face="courier new,monospace"><br></font></p><p><font face="courier new,monospace">I believe this to set the configuration of Cu+2 to 4s-0 3d-9 with 1 extra alpha electron in the d level. Cu is now +2 with 27 electrons. Is this incorrect?</font></p><p><font face="courier new,monospace"><br></font></p><p><font face="courier new,monospace">What confuses me is the following section in the output file that prints the guess for Cu:</font></p><p><font face="courier new,monospace"><br></font></p><p><font face="Courier New">=========================================================================</font></p><p><font face="Courier New"><br></font></p><span lang="EN"><p><font face="courier new,monospace"> Guess for atomic kind: Cu</font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> Electronic structure</font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> Total number of core electrons 18.00</font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> Total number of valence electrons 10.00</font></p><p><font face="courier new,monospace">
<br></font></p><p><font color="#ff0000" face="courier new,monospace"> Total number of electrons 28.00</font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> Multiplicity not specified</font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> S [ 2.00 2.00 2.00]</font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> P [ 6.00 6.00]</font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> D 10.00</font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> *******************************************************************************</font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> Iteration Convergence Energy [au]</font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> *******************************************************************************</font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> 1 1.45663 -46.971858672390</font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> 2 8.20012 -45.115629076527</font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> 3 0.959876 -47.359129413493</font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> 4 0.415414 -47.404183185274</font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> 5 0.240868 -47.411929209168</font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> 6 0.163028 -47.414155982591</font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> 7 0.103505 -47.415261301259</font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> 8 0.488716E-02 -47.416106927225</font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> 9 0.956072E-03 -47.416108693194</font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> 10 0.932233E-03 -47.416108696648</font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> 11 0.603325E-03 -47.416108735409</font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> 12 0.466873E-05 -47.416108763346</font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> 13 0.298676E-06 -47.416108763348</font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> </font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> Energy components [Hartree] Total Energy :: -47.416108763348</font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> Band Energy :: -4.785483365049</font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> Kinetic Energy :: 71.754778900740</font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> Potential Energy :: -119.170887664088</font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> Virial (-V/T) :: 1.660807677060</font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> Core Energy :: -85.003591522950</font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> XC Energy :: -7.357859065342</font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> Coulomb Energy :: 44.945341824943</font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> Total Pseudopotential Energy :: -156.812157479736</font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> Local Pseudopotential Energy :: -107.094489614039</font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> Nonlocal Pseudopotential Energy :: -49.717667865697</font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> Confinement :: 0.537870560470</font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> </font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> Orbital energies State L Occupation Energy[a.u.] Energy[eV]</font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> </font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> 1 2 10.000 -0.478548 -13.021962</font></p><p><font face="courier new,monospace">
<br></font></p><p><font face="courier new,monospace"> </font></p></span><p>=======================================================================</p><p><br></p><p><font face="courier new,monospace">Why does Cu have a total of 28 electrons with 10 in the d level? What am I missing?</font></p><p><font face="Courier New"><br></font></p><p><font face="Courier New">Anthony</font></p><p><font face="Courier New"><br></font></p><p><br></p></span></div></div>