From owner-chemistry@ccl.net Mon Jan 21 07:45:00 2019 From: "Mo Fateh mo.fateh+/-yahoo.com" To: CCL Subject: CCL:G: All electron basis set for H2Te Message-Id: <-53590-190121072738-8041-ZVPwqScAmXlHoZYl9Mq1eg . server.ccl.net> X-Original-From: "Mo Fateh" Date: Mon, 21 Jan 2019 07:27:36 -0500 Sent to CCL by: "Mo Fateh" [mo.fateh]_[yahoo.com] Dear CCL Subscribers, I am going to do geometry optimization for H2O, H2S, H2Se, and H2Te using Gaussian 09. What is the suitable All electron basis set for optimization with B3LYP? I have checked the Gaussian website and found that the following bais sets are suitable: 1- DGDZVP basis set 2- QZVPand Def2 3- UGBS basis set Which is one you recommended? and Why? Please suggest any other suitable basis set Mo Fateh