From chemistry-request {*at*} server.ccl.net Wed Feb 26 08:27:14 2003 Received: from sina.com ([202.106.187.156]) by server.ccl.net (8.11.6/8.11.0) with SMTP id h1QDRBa17247 for ; Wed, 26 Feb 2003 08:27:12 -0500 Message-Id: <200302261327.h1QDRBa17247 #at# server.ccl.net> Received: (qmail 92608 invoked from network); 26 Feb 2003 13:16:16 -0000 Received: from unknown (HELO njuitccwx) (202.119.32.30) by 202.106.187.156 with SMTP; 26 Feb 2003 13:16:16 -0000 Date: Wed, 26 Feb 2003 21:26:4 +0800 From: wxin To: "chemistry-!at!-ccl.net" Subject: Question about the initial guess in G98 X-mailer: FoxMail 3.11 [cn] Mime-Version: 1.0 Content-Type: text/plain; charset="GB2312" Content-Transfer-Encoding: 7bit Dear ccl-listers, In program Gaussian98 one can use the converged wavefunction of one basis set as the initial guess wavefunction for another basis set. Who can tell me in detail that how the Gaussian program handle these wavefunctions expanded by different basis sets, that is how to use one wavefunction of one basis set as the initial guess for the wavefunction of another basis set. Thanks! Xin Wang Institute of Theoretical and Computational Chemistry College of Chemistry and Chemical Engineering Nanjing University Nanjing, 210093 P. R. China