From owner-chemistry#* at *#ccl.net Fri May 7 16:27:00 2010 From: "Bennion, Brian Bennion1^-^llnl.gov" To: CCL Subject: CCL:G: problem with SCRF optimisation Message-Id: <-41819-100507142322-10634-s7+WoDWt1ZmoLwJORpTQSw]_[server.ccl.net> X-Original-From: "Bennion, Brian" Content-Language: en-US Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1" Date: Fri, 7 May 2010 10:48:58 -0700 MIME-Version: 1.0 Sent to CCL by: "Bennion, Brian" [Bennion1%llnl.gov] Hello, Even slight modifications in the sphere radii governed by the "alpha" keywo= rd can help get past these sticky points in G03. In some publications this parameter is altered for charged species to obtai= n better results. Brian =20 -----Original Message----- > From: owner-chemistry+bennion1=3D=3Dllnl.gov.]_[.ccl.net [mailto:owner-chemistr= y+bennion1=3D=3Dllnl.gov.]_[.ccl.net] On Behalf Of Joaquin Barroso Flores joaco= _barroso/./yahoo.com Sent: Wednesday, May 05, 2010 1:20 PM To: Bennion, Brian Subject: CCL:G: problem with SCRF optimisation Hello, Aside the reccomendations by Pierre I would also advice to change the spher= e radii from UA0 to UAKS or even Bondy or Pauling. This can be performed by= adding the line: =20 radii=3Dbondi =20 after those numbers (OFac and RMin) suggested by Pierre; but in order to us= e all these parameters you have to use SCRF=3D(Read,...) in your route sect= ion. I have a post on some common problems in PCM calculations in my blog (= the address is below). Just in case you run into other issues since I know = the information online is somewhat scarce. =20 =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D Joaquin Barroso-Flores, Ph. D. Centro Conjunto de Investigacion en Quimica Sustentable Instituto de Quimica UNAM=20 Toluca, Mexico -> http://*joaquinbarroso.wordpress.com joaquin.barroso''a''gmail.com=20 "Blogastronom=EDa": http://*joaquinbarroso.blogspot.com=20 =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=20 ________________________________ De: Pierre Archirel pierre.archirel*|*lcp.u-psud.fr Para: "Flores, Joaquin Barroso " Enviado: mi=E9rcoles, 5 de mayo, 2010 13:15:50 Asunto: CCL:G: problem with SCRF optimisation Sent to CCL by: Pierre Archirel [pierre.archirel_-_lcp.u-psud.fr] This is an answer to A. Kuznetsov: I had the same issue many times with Gaussian 03, I solved it through performing a first optimisation with one of the three possibilities: 1- add the nosymmcav keyword (if you a have symmetry) 2- add the following additional keywords: ofac=3D0.8 rmin=3D0.5 which makes the cavity much simpler 3- add the noaddsph keyword (very drastic) In every case, take the optimised geometry and optimise again with your first options. Pierre Archirel PS gaussian 09 is much more robust in this respect ____________________________________________________________ ATTENTION MON ADRESSE ELECTRONIQUE A CHANGE: VOIR PLUS BAS Pierre Archirel Groupe Th=E9osim: Th=E9orie et Simulation Laboratoire de Chimie Physique Tel: 01 69 15 63 86 Bat 349 Fax: 01 69 15 61 88 91405 Orsay C=E9dex France pierre.archirel,+,u-psud.fr ____________________________________________________________ -=3D This is automatically added to each message by the mailing script =3D-the strange characters on the top line to the ^^ sign. You can also E-mail to subscribers: CHEMISTRY^^ccl.net or use: http://*www.*ccl.net/cgi-bin/ccl/send_ccl_message E-mail to administrators: CHEMISTRY-REQUEST^^ccl.net or use http://*www.*ccl.net/cgi-bin/ccl/send_ccl_message=3D =20 Before posting, check wait time at: http://*www.*ccl.net =20 Job: http://*www.*ccl.net/jobs Conferences: http://*server.ccl.net/chemistr= y/announcements/conferences/ Search Messages: http://*www.*ccl.net/chemistry/searchccl/index.shtmlhttp://*www.*ccl.net/spammers.txt RTFI: http://*www.*ccl.net/chemistry/aboutccl/instructions/ =20