From owner-chemistry@ccl.net Mon Feb 1 08:02:01 2016 From: "Jan Jensen compchemhighlights++gmail.com" To: CCL Subject: CCL: Computational Chemistry Highlights: January issue Message-Id: <-51993-160201033115-29421-YdLAKeclsz81pc6UEe4i3A],[server.ccl.net> X-Original-From: Jan Jensen Content-Type: multipart/alternative; boundary=001a11455152e9e8e9052ab13482 Date: Mon, 1 Feb 2016 09:31:08 +0100 MIME-Version: 1.0 Sent to CCL by: Jan Jensen [compchemhighlights%x%gmail.com] --001a11455152e9e8e9052ab13482 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable The January issue of Computational Chemistry Highlights is out. CCH is an overlay journal th= at identifies the most important papers in computational and theoretical chemistry published in the last 1-2 years. CCH is not affiliated with any publisher: it is a free resource run by scientists for scientists. You can read more about it here . Table of content for this issue features contributions from CCH editors Steven Bachrach and Jan Jensen: Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. I. Triples expansions Seeking Extremes in Molecular Design: To What Extent May Two =E2=80=9CNon-B= onded=E2=80=9D Hydrogen Atoms be Squeezed in a Hydrocarbon? A Practicable Real-Space Measure and Visualization of Static Electron-Correlation Effects Enhancing NMR Prediction for Organic Compounds Using Molecular Dynamics Attraction or Repulsion? London Dispersion Forces Control Azobenzene Switches Popular Highlights of 2015 Interested in more? There are many ways to subscribe to CCH updates . Also, for your daily computational chemistry fix subscribe to Computational Chemistry Daily --001a11455152e9e8e9052ab13482 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

The January issue of=C2=A0Computationa= l Chemistry Highlights=C2=A0is out.


=

CCH is an=C2=A0overlay journal=C2=A0that identifies the most impo= rtant papers in computational and theoretical chemistry published in the la= st 1-2 years. CCH is not affiliated with any publisher: it is a free resour= ce run by scientists for scientists.=C2=A0You can read more about it here.


Table of content for this issue features contribution= s from CCH editors Steven Bachrach and Jan Jensen:


Assessment of the accu= racy of coupled cluster perturbation theory for open-shell systems. I. Trip= les expansions



A Practicable Real-Space Me= asure and Visualization of Static Electron-Correlation Effects


Enhancing NMR Prediction for Organic Compounds Using Mol= ecular Dynamics


Attraction or Repulsion? London Di= spersion Forces Control Azobenzene Switches


Popular = Highlights of 2015


Interested in more?=C2=A0There are many ways to subscribe to CCH upd= ates.


Also, for your= daily computational chemistry fix subscribe to=C2=A0Computational Chemistry Daily


--001a11455152e9e8e9052ab13482-- From owner-chemistry@ccl.net Mon Feb 1 08:37:01 2016 From: "Lara Kabaln l.kabalan|-|ucl.ac.uk" To: CCL Subject: CCL: bimetallic catalyst Message-Id: <-51994-160201051824-20723-mmkTrOSVPbih6JH+NosJYA*|*server.ccl.net> X-Original-From: "Lara Kabaln" Date: Mon, 1 Feb 2016 05:18:23 -0500 Sent to CCL by: "Lara Kabaln" [l.kabalan * ucl.ac.uk] Dear All, I am trying to study the synthesise of a bimetallic complex from its two metal complexes. The problem is that I am getting with B3LYP and wb97xd an endothermic reaction in gas phase while it is experimentally exothermic, I also tried in solution using cpmc model the problem is that one of the metal complex does not want to converge. Your helps are greatly appreciated, Regards, Lara From owner-chemistry@ccl.net Mon Feb 1 17:26:01 2016 From: "Jerry Kurian Jkurian770-#-gmail.com" To: CCL Subject: CCL: tinker warnings using charmm22cmap parameter set Message-Id: <-51995-160201172422-5874-6lQRlmlMz9e7UmBL6YZJWg*_*server.ccl.net> X-Original-From: "Jerry Kurian" Date: Mon, 1 Feb 2016 17:24:21 -0500 Sent to CCL by: "Jerry Kurian" [Jkurian770[-]gmail.com] Hi everyone, I have recently been trying to run some simple MD on POP (pdb code 2XDW). I use the pdbxyz program from tinker and delete the water molecules. I take the file as is and try to use to dynamics program from tinker to run an MD simulation. The program simply dies after the statement: Molecular Dynamics Trajectory via Modified Beeman Algorithm At the beginning of the run I see many KTORTOR -- Warning, Unequal Tor-Tor Values -4.60660 0.00000 and CSPLINE -- Warning, Non-Periodic Input Values -4.60660 0.00000. In order to get tinker to run with this parameter set, I have manually added in two parameters. One angle bending parameter: angle 12 14 15 80.00 116.50 I have also added a torsional parameter: torsion 15 14 12 36 0.050 180.0 6 I have no idea what these warnings mean and have tried to look up what it means to no avail. Could anyone help me with this? From owner-chemistry@ccl.net Mon Feb 1 18:00:00 2016 From: "Aleksey Kuznetsov aleksey73kuznets:gmail.com" To: CCL Subject: CCL:G: Issue with the frequency calculations: 36676847 words are not enough Message-Id: <-51996-160201175448-2070-4BaDC5Gyy0gR9arVs68FyA{}server.ccl.net> X-Original-From: "Aleksey Kuznetsov" Date: Mon, 1 Feb 2016 17:54:47 -0500 Sent to CCL by: "Aleksey Kuznetsov" [aleksey73kuznets**gmail.com] Dear All, while running the frequency calculation for the system with 2 Pd atoms and 96 lighter atoms, B3LYP functional used, 6-31G* basis set for lighter atoms and Lanl2dz for Pd, SCRF (PCM model, DMFA as a solvent) used, the calculation stopped with the following error message: AlAXAO: NMat= 225 NPMax= 16 NPMax1= 0 MaxMat= 72 Max3X=T. 36676847 words are not enough for AlAXAO. Error termination via Lnk1e in /opt/apps/gaussian/09/g09/l1002.exe Unfortunately, Google search did not give me any hints how to solve this problem. Did anybody encounter with such issue? Does it mean that I should assign read-write files for this calculation? Thank you in advance! Best regards, Aleksey. ==================================== Dr. Aleksey Kuznetsov Visiting Professor Departamento de Qumica Universidade Federal de So Carlos Rodovia Washington Luiz, Km 235 Caixa Postal 676 CEP 13565-905 So Carlos - SP Brasil E-mail: aleksey73kuznets^gmail.com