From owner-chemistry@ccl.net Sun Oct 19 02:46:00 2014 From: "Van Dam, Hubertus J HubertusJJ.vanDam(~)pnnl.gov" To: CCL Subject: CCL: MR-AQCC in Gamess-UK Message-Id: <-50604-141019024344-6507-+soOQL+WlkHqDur064wvRA,server.ccl.net> X-Original-From: "Van Dam, Hubertus J" Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_99ABE4E57F52104B9121AAE22D07CE3004CAF247EX10MBOX02pnnlg_" Date: Sun, 19 Oct 2014 06:43:36 +0000 MIME-Version: 1.0 Sent to CCL by: "Van Dam, Hubertus J" [HubertusJJ.vanDam^_^pnnl.gov] --_000_99ABE4E57F52104B9121AAE22D07CE3004CAF247EX10MBOX02pnnlg_ Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: base64 SGkgUm95LA0KDQpJZiB5b3UgcmVhbGx5IG1lYW4gR0FNRVNTLVVLIHRoZW4geW91IHByb2JhYmx5 IHdhbnQgdG8gdXNlIHRoZSBNUkNFUEEgY2FwYWJpbGl0eSAoc2VlIGh0dHA6Ly93d3cuY2ZzLmRs LmFjLnVrL2RvY3MvaHRtbC9wYXJ0NS9ub2RlNy5odG1sI1NFQ1RJT04wMDA3MjEwMDAwMDAwMDAw MDAwMDAgZm9yIGRldGFpbHMpLiBJbiB0aGUgR0FNRVNTLVVLIGRpc3RyaWJ1dGlvbiB0aGVyZSBp 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sergio.manzetti]=[outlook.com" To: CCL Subject: CCL: on symmetry Message-Id: <-50605-141019062323-6182-ll8b5Fz/qSHWSV0uwO2qEg*o*server.ccl.net> X-Original-From: "Sergio Manzetti" Date: Sun, 19 Oct 2014 06:23:22 -0400 Sent to CCL by: "Sergio Manzetti" [sergio.manzetti()outlook.com] Dear Mariusz, you seem to be the only one who caught my question. Indeed it is a D_inf_h, I meant that. When I asked for the number h, I was indeed looking for the order of the set of operations, represented in a matrix of sets of matrix elements. Meanwhile, I have not been able to distinguish how a 2C_phi ( because phi -> plus infinity or phi->minus infinity) and a regular C2. If I list up this in the matrix of the allow irreducible operations, will C_inf indeed be an own unique irreducible operation to be listed for the matrix? Thanks! However, rotation by angle phi and by angle -phi belong to the same class (denoted "2C_infty" or "2C_phi" in the character table). Whereas the number of such classes is clearly infinite (because phi can take infinite number of values), the characters are either phi-independent or simple functions of phi (e.g., 2cos(phi)). For this reason you will find in the character table for this group just a single column labeled "2C_infty". But, as I just wrote, this single column actually stands for an infinite number of classes (each class corresponds to a different phi value and contains two symmetry operations). The same is with "2S_infty". From owner-chemistry@ccl.net Sun Oct 19 06:59:01 2014 From: "Sergio Manzetti sergio.manzetti]=[outlook.com" To: CCL Subject: CCL: Representation Message-Id: <-50606-141019062824-7769-Sn+hYpE3sXTOKeEMHncZvg(0)server.ccl.net> X-Original-From: "Sergio Manzetti" Date: Sun, 19 Oct 2014 06:28:23 -0400 Sent to CCL by: "Sergio Manzetti" [sergio.manzetti{:}outlook.com] When I list up D_inf_h in the matrix it looks as such: E, 3C2, i, 3sigma ____________________________ Gamma_1 1 1 1 1 Gamma_2 x y z w Gamma_3 x2 y3 z3 w3 Gamma_4 x3 y3 z3 w3 Would this actually be right, or should a 4 th column be added for C_inf ? Thanks!