From owner-chemistry@ccl.net Sat Oct 18 03:30:01 2014 From: "nagams nagams a rpi.edu" To: CCL Subject: CCL: ONIOM, CHELPG Message-Id: <-50600-141018030639-18203-gtvYJwapujSrFo5NB0D/7w:-:server.ccl.net> X-Original-From: nagams Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Sat, 18 Oct 2014 12:36:32 +0530 MIME-Version: 1.0 Sent to CCL by: nagams [nagams#%#rpi.edu] Insert a blank line before specifying the radii. Sukumar On 2014-10-15 22:06, Ahmad Ziaee ahmad.ziaee++ul.ie wrote: > Sent to CCL by: "Ahmad Ziaee" [ahmad.ziaee^^ul.ie] > Hi all, > I want to perform below ONIOM calculations: > # oniom(rb3lyp/6-311++g(2d,2p):rb3lyp/6-311g) geom=connectivity > empiricaldispersion=gd3 > while at the end I get the error: > no radii found for atom 12 with atomic weight 30 > which is Zn and I used the POP=(readradii,chelpg) and I entered the Zn > radii at the end of input like this: > 0 1 > Zn 1.39 > but the error is still there. > Would be appreciated if you have any advice for it.> To recover the email address of the author of the message, please > change From owner-chemistry@ccl.net Sat Oct 18 04:06:01 2014 From: "nagams nagams,,rpi.edu" To: CCL Subject: CCL: Question on symmetry Message-Id: <-50601-141018040346-1949-6n6wftz2z9QioLgBgjAIWw(~)server.ccl.net> X-Original-From: nagams Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Sat, 18 Oct 2014 13:33:39 +0530 MIME-Version: 1.0 Sent to CCL by: nagams [nagams]=[rpi.edu] Be careful not to confuse symmetry elements, symmetry operations that constitute a group and representations (reducible or irreducible) of that group. A reflection plane, a rotation axis, an inversion center, etc. are symmetry elements. Reflection in the plane, rotations about the axis are symmetry operations. A single rotation axis can generate multiple symmetry operations (e.g. C3 generates C3, C3^2 and the identity, while C_inf generates an infinite number of rotations) which may fall into the same class or into multiple classes. Representations of a group are an entirely different matter. In an n-dimensional representation of a group, each symmetry operation is represented by an nxn transformation matrix. In D_infh the symmetry elements are the C_inf rotation axis, the inversion center, reflection planes and C2 axes. The symmetry operations are the infinite C_inf rotations, the infinite S_inf rotations, the infinite C2 rotations, the infinite reflections, inversion and the identity. These are properties of the D_infh group, irrespective of any representation thereof. Sukumar On 2014-10-16 17:39, Sergio Manzetti sergio.manzetti%a%outlook.com wrote: > Sent to CCL by: "Sergio Manzetti" [sergio.manzetti|-|outlook.com] > Hello, one can for instance classify C_3 as one symmetry > representation, composed of 1 unique operation, C_3^2, because C_3^3 > is not unique as it is equal to E. > > In other words, E and C_3 encompass together 2 unique operations, E > and C_3^2 for a given group C_3. > > > Conversely in relation to O2 molecule, belonging to the point group > D_inf_h, it has these representations: > > E > C2 > 1 x sigma_v > 1 x sigma_h > 1 x sigma_d > 1 x i > > However, the cyclic representation C_inf is not added here, on > purpose, as I wonder if it is a representation for this particular > group (as inf is infinite)? > > Thanks> To recover the email address of the author of the message, please > change From owner-chemistry@ccl.net Sat Oct 18 09:32:01 2014 From: "Mariusz Radon mariusz.radon .. gmail.com" To: CCL Subject: CCL: Question on symmetry Message-Id: <-50602-141018092907-13248-0RTv1Dgtf/qJeL5CIAe0hA * server.ccl.net> X-Original-From: Mariusz Radon Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Sat, 18 Oct 2014 15:28:57 +0200 MIME-Version: 1.0 Sent to CCL by: Mariusz Radon [mariusz.radon(-)gmail.com] On 10/17/2014 09:53 AM, Sergio Manzetti sergio.manzetti-.-outlook.com wrote: > Sent to CCL by: "Sergio Manzetti" [sergio.manzetti\a/outlook.com] > Thanks Mariusz. This was a clear answer. > Dear Sergio: > So a D2h, the Oxygen molecules for instance, To clarify: O2 molecule has D_{\infty h}, not D_{2h} symmetry. has the following set of symmetry operations: > > E, C2, C_phi, sigma_xz, sigma_yz, and i. > > That is, a total number of dimensions, h = 6 ? Hmm... The group D_{2h} = { E, C_2(z), C_2(x), C_2(y), i, \sigma_{xy}, \sigma_{xz}, \sigma_{yz}}, has 8 symmetry operations. The total number of irreducible representations is also 8 (because every symmetry operation belongs to a distinct class). D_{\infty h} has, of course, an infinite number of symmetry elements, infinite number of classes, and infinite number of irreps. 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". Regards, Mariusz > > Thanks! > > Sergio > > Sent to CCL by: Mariusz Radon [mariusz.radon%gmail.com] > On 10/16/2014 08:14 PM, Sergio Manzetti sergio.manzetti..outlook.com wrote: >> My simple question was: >> >> If one has the D_inf_h, is >> >> C_inf an actual operation, such as C2? >> >> Thanks > > Dear Sergio: > > As far as I understand your question, you are confused by the strange > notation "C_inf" used, indeed, in some character tables. > > In this context "C_inf" means a rotation by an angle phi, where 0 < phi > < 2*pi. > > The inverse of this rotation, i.e., the rotation by angle -phi, belongs > to the same class (=> it has the same character in all the irreps). > Therefore, in character tables, this class of symmetry operations > (C_phi, C^{-1}_phi) is usually denoted as "2C_inf" or "2C_phi" (I prefer > the second notation). > > Hope that this will be useful. > > All the best, > Mariusz > > > > -- Dr Mariusz Radon, Ph.D. Coordination Chemistry Group Faculty of Chemistry Jagiellonian University ul. Ingardena 3, 30-060 Krakow, Poland http://www2.chemia.uj.edu.pl/~mradon From owner-chemistry@ccl.net Sat Oct 18 13:10:01 2014 From: "Y Tian powergreen-*-gmail.com" To: CCL Subject: CCL: MR-AQCC in Gamess-UK Message-Id: <-50603-141018130842-26607-+Py7MxAF1EMDx/g+3f8dnQ(0)server.ccl.net> X-Original-From: Y Tian Content-Type: multipart/alternative; boundary=047d7bb04dc03b10df0505b5883a Date: Sun, 19 Oct 2014 01:08:36 +0800 MIME-Version: 1.0 Sent to CCL by: Y Tian [powergreen . gmail.com] --047d7bb04dc03b10df0505b5883a Content-Type: text/plain; charset=UTF-8 Dear All, Could you please provide me an example input of MR-AQCC calculations by Gamess-UK if you have ever used that? I just can not find any guidance on that in the manual. Thank you. Roy Tien --047d7bb04dc03b10df0505b5883a Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear All,

Could you please pro= vide me an example input of MR-AQCC calculations by Gamess-UK if you have e= ver used that? I just can not find any guidance on that in the manual.
=
Thank you.

Roy Tien
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