<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear Laura,<div class=""><br class=""></div><div class="">In the Cs calculations the coefficients correspond to symmetry adapted basis functions. Atoms 4 and 5 are symmetry equivalent atoms, which means that they form symmetric or antisymmetric orbitals with respect to the symmetry plane. For instance a basis function 1s on atoms 4 and 5 will give the following symmetry adapted basis functions: 1/sqrt(2) (1s4 + 1s5) and 1/sqrt(2) (1s4 - 1s5), corresponding to A’ and A’’ CS point group symmetry, respectively.</div><div class="">In such a case, molpro only gives the coefficients on atom 4. You must thus consider that the coefficients are the same on atoms 5, with a sign change for molecular orbitals of A’’ symmetry.</div><div class="">Be careful that the symmetry adapted orbitals are normalized: you can check that C1 and CS coefficients differ by a factor of sqrt(2).</div><div class=""><br class=""></div><div class="">best wishes</div><div class=""><br class=""></div><div class="">Jacky</div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">Le 21 mai 2018 à 18:11, Hao, Hongxia <<a href="mailto:hongxia_hao@brown.edu" class="">hongxia_hao@brown.edu</a>> a écrit :</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class="">Dear Molpro users,<div class=""><br class=""></div><div class="">When I tried to do a molecular orbital composition analysis, I read the basis function coefficients from the <b class="">electron orbitals</b> section. But when I open the symmetry of the geometry, it cannot print all the basis, but have all the basis information when I closed the symmetry option. For example, CH3I molecule, </div><div class=""><br class=""></div><div class="">when I use C1 point group, it showed all the coefficients of 5 atoms like the following:</div><blockquote style="margin:0 0 0 40px;border:none;padding:0px" class=""></blockquote>1 1s 1 1s 1 1s 1 1s 1 1s 1 2px 1 2py 1 2pz 1 2px 1 2py <br class=""><blockquote style="margin:0 0 0 40px;border:none;padding:0px" class=""></blockquote>1 2pz 1 2px 1 2py 1 2pz 1 2px 1 2py 1 2pz 1 3d0 1 3d2- 1 3d1+<br class=""><blockquote style="margin:0 0 0 40px;border:none;padding:0px" class=""> </blockquote>1 3d2+ 1 3d1- 1 3d0 1 3d2- 1 3d1+ 1 3d2+ 1 3d1- 1 3d0 1 3d2- 1 3d1+<br class=""><blockquote style="margin:0 0 0 40px;border:none;padding:0px" class=""> </blockquote>1 3d2+ 1 3d1- 1 4f1+ 1 4f1- 1 4f0 1 4f3+ 1 4f2- 1 4f3- 1 4f2+ 2 1s <br class=""><blockquote style="margin:0 0 0 40px;border:none;padding:0px" class=""> </blockquote>2 1s 2 1s 2 1s 2 2px 2 2py 2 2pz 2 2px 2 2py 2 2pz 2 2px <br class=""><blockquote style="margin:0 0 0 40px;border:none;padding:0px" class=""></blockquote>2 2py 2 2pz 2 3d0 2 3d2- 2 3d1+ 2 3d2+ 2 3d1- 2 3d0 2 3d2- 2 3d1+<br class=""><blockquote style="margin:0 0 0 40px;border:none;padding:0px" class=""> </blockquote>2 3d2+ 2 3d1- 2 4f1+ 2 4f1- 2 4f0 2 4f3+ 2 4f2- 2 4f3- 2 4f2+ 3 1s <br class=""><blockquote style="margin:0 0 0 40px;border:none;padding:0px" class=""> </blockquote>3 1s 3 1s 3 2px 3 2py 3 2pz 3 2px 3 2py 3 2pz 3 3d0 3 3d2-<br class=""><blockquote style="margin:0 0 0 40px;border:none;padding:0px" class=""> </blockquote>3 3d1+ 3 3d2+ 3 3d1- 4 1s 4 1s 4 1s 4 2px 4 2py 4 2pz 4 2px <br class=""><blockquote style="margin:0 0 0 40px;border:none;padding:0px" class=""></blockquote>4 2py 4 2pz 4 3d0 4 3d2- 4 3d1+ 4 3d2+ 4 3d1- 5 1s 5 1s 5 1s <br class=""><blockquote style="margin:0 0 0 40px;border:none;padding:0px" class=""> </blockquote>5 2px 5 2py 5 2pz 5 2px 5 2py 5 2pz 5 3d0 5 3d2- 5 3d1+ 5 3d2+<br class=""><blockquote style="margin:0 0 0 40px;border:none;padding:0px" class=""> </blockquote>5 3d1- <div class=""><br class=""></div><div class="">But when I use Cs point group, it only showed coefficients for 4 atoms like the following:</div>1 1s 1 1s 1 1s 1 1s 1 1s 1 2py 1 2pz 1 2py 1 2pz 1 2py <br class="">1 2pz 1 2py 1 2pz 1 3d0 1 3d2+ 1 3d1- 1 3d0 1 3d2+ 1 3d1- 1 3d0 <br class="">1 3d2+ 1 3d1- 1 4f1- 1 4f0 1 4f3- 1 4f2+ 2 1s 2 1s 2 1s 2 1s <br class="">2 2py 2 2pz 2 2py 2 2pz 2 2py 2 2pz 2 3d0 2 3d2+ 2 3d1- 2 3d0 <br class="">2 3d2+ 2 3d1- 2 4f1- 2 4f0 2 4f3- 2 4f2+ 3 1s 3 1s 3 1s 3 2py <br class="">3 2pz 3 2py 3 2pz 3 3d0 3 3d2+ 3 3d1- 4 1s 4 1s 4 1s 4 2py <br class="">4 2pz 4 2px 4 2py 4 2pz 4 2px 4 3d0 4 3d2+ 4 3d1- 4 3d2- 4 3d1+<div class=""><br class=""></div><div class="">What should I do if I want to keep the symmetry and want to have all the coefficients for all the atoms in my system?</div><div class=""><br class=""></div><div class="">Thanks in advance!</div><div class=""><br class=""></div><div class="">Sincerely</div><div class="">Laura</div></div>
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