From owner-chemistry@ccl.net Mon Mar 28 12:25:01 2016 From: "Saied Mohammed Soliman saied11soliman^^gmail.com" To: CCL Subject: CCL: pop-readradii Message-Id: <-52125-160328121236-29941-S+LQI21QBU5TxfTh1b4yeg[#]server.ccl.net> X-Original-From: "Saied Mohammed Soliman" Date: Mon, 28 Mar 2016 12:12:35 -0400 Sent to CCL by: "Saied Mohammed Soliman" [saied11soliman{:}gmail.com] I have a problem when working with wb97xd method. The Pt radii is need defined so the pop=readradii is used to define it but when calculations statrted I got the following message: No vdW radius available for IA= 78 I do not know what is the problem and how to solve it. The input is found below: %mem=100MW # opt freq=internalmodes wb97xd/lanl2dz geom=connectivity pop=readradii Title 0 1 Pt 2.40309040 4.70422107 2.62073180 N 0.88603979 3.42389665 2.76011206 N 1.89266617 6.20971462 1.42362851 Cl 4.22413936 3.63425185 1.76204293 Cl 2.90497743 5.51620755 4.69128422 H 1.05610682 2.59881841 3.29892845 H 0.79020441 3.06365560 1.83454816 H 0.28272729 3.38359381 1.96637642 H 2.24948442 5.85965083 0.54965725 H 1.73478842 6.11981340 0.43333458 H 0.96422574 6.04761060 1.75787491 1 2 1.0 3 1.0 5 1.0 4 1.0 2 6 1.0 8 1.0 7 1.0 3 11 1.0 10 1.0 9 1.0 4 5 6 7 8 1.0 8 9 10 1.0 10 11 Pt 2.1 Thanks Saied