From chemistry-request@server.ccl.net Sun Jun 10 22:21:24 2001 Received: from smtp1.dti.ne.jp ([202.216.228.36]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f5B2Kr532151 for ; Sun, 10 Jun 2001 22:21:23 -0400 Received: from b159504364 (PPP307.fukuoka-ip.dti.ne.jp [211.132.93.57]) by smtp1.dti.ne.jp (8.9.3/3.7W) with SMTP id LAA14151 for ; Mon, 11 Jun 2001 11:20:51 +0900 (JST) Message-ID: <002f01c0f21c$55dc9760$395d84d3@b159504364> From: "TELKUNI" To: Subject: How to find the molecular multiplicity? Date: Mon, 11 Jun 2001 11:15:07 +0900 MIME-Version: 1.0 Content-Type: text/plain; charset="Windows-1252" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2615.200 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2615.200 Hello, CCLers. I am using Gaussian98W and have basic question of quantum chemistry. Starting with the G98 calculation, we must set the Charge and Multiplicity, but I don't know the practical method to find the each molecular multiplicity. I have read books and chemical articles which are describing the multiplicity and its numerical expression. But I can't find the other methods except the numerical expression. Does any chemical researcher always calculate the molecular multiplicity with such numerical expression in his brain? Or is there any other method? I will summarize the answers for novice quantum chemistry researcher, just like me! --------------------------------------------------- Telkuni Tsuru telkuni@venus.dti.ne.jp