From owner-chemistry@ccl.net Thu Sep 1 09:29:01 2016 From: "Divya . divya(-)iitk.ac.in" To: CCL Subject: CCL:G: Solvent problem in Gaussian Message-Id: <-52368-160901080025-2470-jur/QJqXPeUpciokx2/TaA+/-server.ccl.net> X-Original-From: "Divya ." Date: Thu, 1 Sep 2016 08:00:24 -0400 Sent to CCL by: "Divya ." [divya=iitk.ac.in] I am running a Dipole solvent calculation in Gaussian as follows: #p 6-31g(d,p) b97d SCRF(Dipole,A0=5.5,eps=78.39) My molecule is almost linear and approximately 11 Angstroms long. In that case, what is the optimum value of A0 that I should use ? Moreover, is there a default value of A0, where Gaussian itself decides the appropriate value for A0 based on the molecule ? If yes, how do I set A0 to the default value ? when I run a calculation without specifying A0: #p 6-31g(d,p) b97d SCRF(Dipole,eps=78.39) I get the error: WANTED A FLOATING POINT NUMBER AS INPUT. FOUND AN INTEGER AS INPUT. 1 2 1.0 3 1.0 4 1.0 9 1.0 I am fairly new to Gaussian usage and thus some of my questions may be too basic but any assistance will be very helpful divya divya .. iitk.ac.in