<div>I assume this means electron counting is needed to try to guess which orbital is which then.</div>Addendum:<div>What are the units associated to the overlap matrix elements? Is it possible to extract a normalized overlap? Trying to compare extents of atomic orbital overlaps for s-s and p-p. I expect the overlap of an orbital with itself to equal 1 and I cannot find a way to compare between different orbital overlaps currently. </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, April 26, 2024 at 8:54:18 AM UTC-4 Krack Matthias wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"> <div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div> Hi The labels for the principal quantum number n in the CP2K printout are rather arbitrary counters. The n value of the first shell is retrieved from the basis set definition. It has no importance for the calculation and therefore it could be in principle any value. The DZVP-SR MOLOPT basis set for Cs is Cs DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q9 1 2 0 2 6 3 2 1 1.000865707027 Try to change the first “2” in the third line to “6” to get “6s” as a first label in the printout for Cs. The n values for the following p, d, etc. orbital shells, however, might not correspond to physically correct values for the actual chemical element. The proper values depend on the employed pseudopotential, i.e. which orbitals are core and valence orbitals. Moreover, CP2K does not impose any specific order for the orbital shell sets. The printout routine does not take any effort to figure out which is the proper value for n, because it is not that easy to retrieve that information correctly for all possible cases without requesting additional input information just for the printout. Best Matthias <div> <div></div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Zhibo Wang <<a href data-email-masked rel="nofollow">zhb...@gmail.com</a>> Date: Thursday, 25 April 2024 at 21:07 To: cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Subject: [CP2K:20131] Overlap matrix format query </div> What are the column labels for the overlap matrix? I assume that the setup is [orbital number, atom number, atom type, orbital type, matrix ...] but for the orbital type the label does not seem to be n and l. What is the number affixed before the l then? <div> </div> <div> Overlap matrix output head for CsF: </div> <div> OVERLAP MATRIX 1 2 3 4 1 1 Cs 2s 1.632390 2.621122 1.273099 -0.000000 2 1 Cs 3s 2.621122 8.007919 4.342380 0.000000 3 1 Cs 4s 1.273099 4.342380 2.948680 -0.000000 4 1 Cs 3py -0.000000 0.000000 -0.000000 0.966199 5 1 Cs 3pz 0.000000 0.000000 -0.000000 -0.000000 6 1 Cs 3px -0.000000 -0.000000 -0.000000 0.000000 7 1 Cs 4py -0.000000 -0.000000 0.000000 -0.124733 8 1 Cs 4pz -0.000000 0.000000 0.000000 -0.000000 9 1 Cs 4px -0.000000 0.000000 0.000000 0.000000 10 1 Cs 4d-2 -0.000000 0.000000 -0.000000 0.000000 11 1 Cs 4d-1 -0.000000 0.000000 -0.000000 0.000000 12 1 Cs 4d0 0.000000 -0.000000 0.000000 -0.000000 13 1 Cs 4d+1 0.000000 0.000000 -0.000000 0.000000 14 1 Cs 4d+2 0.000000 -0.000000 0.000000 0.000000 15 2 F 2s 0.389074 0.899446 0.553087 0.000000 16 2 F 3s 0.331211 0.719056 0.306653 0.000000 17 2 F 3py 0.000000 0.000000 0.000000 -0.065002 18 2 F 3pz -0.000000 0.000000 -0.000000 0.000000 19 2 F 3px -0.000000 -0.000000 -0.000000 -0.000000 20 2 F 4py 0.000000 0.000000 0.000000 -0.128646 21 2 F 4pz -0.000000 -0.000000 -0.000000 0.000000 22 2 F 4px -0.000000 -0.000000 -0.000000 -0.000000 23 2 F 4d-2 -0.000000 0.000000 -0.000000 -0.000000 24 2 F 4d-1 0.000000 0.000000 0.000000 0.000000 25 2 F 4d0 -0.000000 -0.000000 0.000000 0.066629 26 2 F 4d+1 0.000000 0.000000 0.000000 -0.000000 27 2 F 4d+2 -0.000000 -0.000000 -0.000000 0.115404 </div> <div> </div> <div> I do not believe F has 3p orbitals and no 2p orbitals nor does Cs stop at n=4. </div> </div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div>-- You received this message because you are subscribed to the Google Groups "cp2k" group. 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