From owner-chemistry \\at// ccl.net Thu Feb 15 07:12:00 2007 From: "Ding Xunlei dingxunlei[A]gmail.com" To: CCL Subject: CCL: about counterpoise calculation Message-Id: <-33612-070215070627-18125-uQQQypgINDId3jiHpJLVUw]-[server.ccl.net> X-Original-From: Ding Xunlei Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="gb2312" Date: Thu, 15 Feb 2007 13:07:51 +0800 Mime-Version: 1.0 Sent to CCL by: Ding Xunlei [dingxunlei]|[gmail.com] Dear All, I am doing a calculation on the binding energy of AB. I need to calculate the BSSE, so I use counterpoise. It was found that stable=opt must be used to get the most stable wavefunction for all the three: AB, A, and B. How can I read the stabled wavefunctions in counterpoise calculation? Otherwise, the energies for AB,A,and B in counterpoise calculation are totally wrong and the BSSE energy < 0, which is obviously wrong. Thank you very much! Best regards, Ding