From owner-chemistry@ccl.net Fri Sep 18 09:49:01 2015 From: "Abrash, Samuel sabrash\a/richmond.edu" To: CCL Subject: CCL: Inquire a cutoff value for degenerate states Message-Id: <-51751-150918092803-12978-4FCZf+o18et87gL/qlDHkQ],[server.ccl.net> X-Original-From: "Abrash, Samuel" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Fri, 18 Sep 2015 13:27:56 +0000 MIME-Version: 1.0 Sent to CCL by: "Abrash, Samuel" [sabrash,+,richmond.edu] I don't know the theoretical convention, but from the point of view of a spectroscopist (my original training), .01 eV is 81 cm-1, and while states separated by 81 cm-1 will begin to exhibit Fermi resonance, they would not be considered degenerate. However, the convention for computational chemistry may be based on other arguments. Samuel A. Abrash Associate Professor, Department of Chemistry Coordinator, Environmental Studies Program University of Richmond sabrash]-[richmond.edu Cell: (804) 363-2597 www.richmond.edu/~sabrash "At the time God created the world and desired to reveal the depth of His being from out of the hidden, the light came from darkness and they were joined together. Because of this, out of darkness came the light, and out of the hidden came the revealed and out of the good came evil and out of mercy came severe judgement, and everything is intertwined with everything else... the good inclination and the evil inclination, the right and the left." The Zohar -----Original Message----- > From: owner-chemistry+sabrash==richmond.edu]-[ccl.net [mailto:owner-chemistry+sabrash==richmond.edu]-[ccl.net] On Behalf Of Youzhao Lan lyzhao a aliyun.com Sent: Thursday, September 17, 2015 9:01 PM To: Abrash, Samuel Subject: CCL: Inquire a cutoff value for degenerate states Sent to CCL by: "Youzhao Lan" [lyzhao,+,aliyun.com] Dear all, I want to set a small cutoff value for deciding whether two states are degenerate. Is there a generally acceptted value in a.u. or eV unit for this cutoff? e.g., 0.001 a.u. or 0.01 eV? Any help will be appreciated. Lanhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt