From owner-chemistry@ccl.net Mon Jul 15 14:23:00 2013 From: "partha kundu partha1kundu() gmail.com" To: CCL Subject: CCL: Problem in matching Raman spectrum with experiment Message-Id: <-48954-130715142048-17653-f/yADe7xi0JBjyOD3bd2vw++server.ccl.net> X-Original-From: partha kundu Content-Type: multipart/alternative; boundary=485b3970d2e4e91fa904e190ea73 Date: Mon, 15 Jul 2013 23:49:59 +0530 MIME-Version: 1.0 Sent to CCL by: partha kundu [partha1kundu(a)gmail.com] --485b3970d2e4e91fa904e190ea73 Content-Type: text/plain; charset=ISO-8859-1 Dear All, I am trying to find the binding of Na+ with some ligand using G09. In the solution phase calculation Na+ is binding as expected. However in the gas phase calculation (for solid sample) two bulky groups are rotating along a single bond which makes the binding of Na+ unfavorable. To tackle the problem I froze the dihedral angle. After the structure is optimized I had put an anion (BPh4) at a far away. The optimization of such a big structure is not possible (with PC) and crystal structure of the system is not available. But I am getting some negative frequency with such a structure and few modes are not matching with experiment (solid phase). Can anybody suggest me how to solve the problem? Partha --485b3970d2e4e91fa904e190ea73 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear All,
I am trying to find the binding of Na+ with some ligand using = G09. In the solution phase calculation Na+ is binding as expected. However = in the gas phase calculation (for solid sample) two bulky groups are rotati= ng along a single bond which makes the binding of Na+ unfavorable. To tackl= e the problem I froze the dihedral angle. After the structure is optimized = I had put an anion (BPh4) at a far away. The optimization of such a big str= ucture is not possible (with PC) and crystal structure of the system is not= available. But I am getting some negative frequency with such a structure = and few modes are not matching with experiment (solid phase). Can anybody s= uggest me how to solve the problem?
Partha
--485b3970d2e4e91fa904e190ea73-- From owner-chemistry@ccl.net Mon Jul 15 22:59:00 2013 From: "Adam Tenderholt atenderholt|-|gmail.com" To: CCL Subject: CCL:G: Announcement: QMForge 2.2 Message-Id: <-48955-130715225420-27254-nI48yTErbUYtcbcbbuPJcQ{}server.ccl.net> X-Original-From: "Adam Tenderholt" Date: Mon, 15 Jul 2013 22:54:19 -0400 Sent to CCL by: "Adam Tenderholt" [atenderholt,gmail.com] I am pleased to announce the release of QMForge 2.2, which is a cross-platform, open-source program for interpreting and analyzing the results of QM calculations. QMForge 2.2 builds upon the previous version with the addition of new "tabs" for the animation of frequency calculations and the analysis of excited state (e.g. TD-DFT) calculations, as well the inclusion of Lowdin population analysis. Other notable features include: * Reading various QM output formats including Gaussian, ADF, GAMESS (and its various derivatives), Jaguar, and ORCA, * Population analyses such as Mulliken, Lowdin, C-squared, and Overlap on user-defined sets ("fragments") of basis functions, * Fragment Analysis to interpret the contributions of fragment MOs to molecular MOs, * Charge Decomposition Analysis, * Mayer's bond orders, * Visualization of every step in a geometry optimization, with the ability to save any of those structures as XYZ or PDB files, and * A simple, yet powerful, XYZ editor with tools that allow translations and rotations to align bonds to specific axes. Links to download pre-packaged Windows and Mac OS X binaries of QMForge 2.2, as well as the source code, are available at http://qmforge.sourceforge.net. Adam