From owner-chemistry@ccl.net Sat Feb 13 03:05:01 2010 From: "Muhammad Ramzan Saeed Ashraf Janjua dr_janjua2010#yahoo.com" To: CCL Subject: CCL: HOMO energy is positive Message-Id: <-41249-100213025939-6863-0AQh6FE/YKWOvV8XugobHA_+_server.ccl.net> X-Original-From: "Muhammad Ramzan Saeed Ashraf Janjua" Date: Sat, 13 Feb 2010 02:59:35 -0500 Sent to CCL by: "Muhammad Ramzan Saeed Ashraf Janjua" [dr_janjua2010.\a/.yahoo.com] Dear Colleagues: I have optimised one molecule by using ADF but when I calculated its Response following message appears at the end of out-put file. Converged. >>>> POLAR In ReadEpsilons: HOMO energy is positive Check if basis or fit sets are dependent NORMAL TERMINATION END Please! Could you let me know the remedy? Thanks in anticipation Best, Janjua NENU----China janjua\a/nenu.edu.cn From owner-chemistry@ccl.net Sat Feb 13 05:59:01 2010 From: "Marcel Swart marcel.swart[a]icrea.es" To: CCL Subject: CCL: HOMO energy is positive Message-Id: <-41250-100213055730-18506-mbsDk/pSSeJCx7PyT6urxA a server.ccl.net> X-Original-From: Marcel Swart Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1; format=flowed; delsp=yes Date: Sat, 13 Feb 2010 11:57:28 +0100 Mime-Version: 1.0 (Apple Message framework v936) Sent to CCL by: Marcel Swart [marcel.swart-,-icrea.es] One should be careful with this. Did you use one of the special TD-DFT potentials (SAOP, Grac, LB94)? Also, did you check the output to see if the basis or fit set is not =20 dependent? Finally, check the output: If stop is unwanted: Specify ALLOW POSHOMO in INPUT On Feb 13, 2010, at 8:59 AM, Muhammad Ramzan Saeed Ashraf Janjua =20 dr_janjua2010#yahoo.com wrote: > Dear Colleagues: > > I have optimised one molecule by using ADF but when I calculated its =20= > Response following message appears at the end of out-put file. > > Converged. >>>>> POLAR > In ReadEpsilons: HOMO energy is positive > Check if basis or fit sets are dependent > NORMAL TERMINATION > END > > Please! Could you let me know the remedy? > Thanks in anticipation > > > Best, > Janjua > NENU----China > janjua-,-nenu.edu.cn =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 dr. Marcel Swart ICREA Research Professor at Institut de Qu=EDmica Computacional Universitat de Girona Parc Cient=EDfic i Tecnol=F2gic Edifici Jaume Casademont (despatx A-27) Pic de Peguera 15 17003 Girona Catalunya (Spain) tel +34-972-183240 fax +34-972-183241 e-mail marcel.swart[#]icrea.es marcel.swart[#]udg.edu web http://www.marcelswart.eu =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