From owner-chemistry@ccl.net Fri Sep 12 01:01:00 2014 From: "Duc Vu rigitpc-mail[A]yahoo.com.vn" To: CCL Subject: CCL:G: Gaussian Basis set for molecule contains C H O N P Ru Message-Id: <-50491-140911182537-22492-2oP+AU+/QiXKvQgxckNMYA*|*server.ccl.net> X-Original-From: "Duc Vu" Date: Thu, 11 Sep 2014 18:25:33 -0400 Sent to CCL by: "Duc Vu" [rigitpc-mail%x%yahoo.com.vn] To whom it may concern, I try to do a geometry optimization for a molecule that contain C, H, O, N, P and Ru using Gaussian 09 software. The input file contain the following: Ru 0 sdd **** C H N O P 0 6-31g* **** to specify which basis set is used for the elements in the molecule. However, when I submitted the job, it gave the infamous error 2070 Link died!. I know for sure that the basis set 6-31g* should contain P as well but it's not working. I don't know if there is any other reason though. When I tried the same job but with the following: Ru 0 sdd **** C H N O 0 6-31g* **** P 0 3-21g* **** the job ran fine without giving the 2070 error. Am I missing something in the input file? Thank you for your help! ## Input file ## %nprocshared=4 # opt freq=noraman b3lyp/genecp geom=connectivity iop(1/8=6) Test 1 0 2 Ru -0.86270400 -0.70137300 0.91037600 C -2.09957700 0.51715800 -0.09411000 C -2.94875400 1.19038400 -0.75943700 ~ ~ Ru 0 sdd **** C H N O P 0 6-31g* **** ## End ##