From chemistry-request@server.ccl.net Mon Sep 11 20:58:57 2000 Received: from email.guomai.sh.cn (unldvnanbe@e4000.guomai.sh.cn [202.96.206.72]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id UAA01000 for ; Mon, 11 Sep 2000 20:58:47 -0400 Received: from guomai.sh.cn ([202.101.13.140]) by email.guomai.sh.cn (Sun Internet Mail Server sims.3.5.1999.07.30.00.05.p8) with ESMTP id <0G0R00LG721YGA@email.guomai.sh.cn> for CHEMISTRY@ccl.net; Tue, 12 Sep 2000 09:13:12 +0800 (CST) Date: Tue, 12 Sep 2000 09:00:31 +0800 From: Yubo Fan Subject: ECP basis set for Samarium To: CHEMISTRY@ccl.net Message-id: <39BD802F.4C909AC9@guomai.sh.cn> Organization: Fudan University MIME-version: 1.0 X-Mailer: Mozilla 4.75 [en] (Win98; U) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit X-Accept-Language: en Hi, Everyone, I have got an ECP basis set for Samarium recently. I don't know how to use it in G98 input files. Could someone give me some help? Especially the ECP part. The basis set is: Basis functions for Sm S 3 1.0 6.477588000 -.563323000 5.791813000 .961496000 2.412584000 -1.349481000 S 1 1.0 .606601000 1.000000000 S 1 1.0 .300832000 1.000000000 S 1 1.0 .055202000 1.000000000 S 1 1.0 .025731000 1.000000000 P 3 1.0 4.026092000 .405992000 3.045263000 -.822491000 .720567000 1.215545000 P 1 1.0 .313021000 1.000000000 P 1 1.0 .097310000 1.000000000 P 1 1.0 .033798000 1.000000000 D 3 1.0 2.176192000 -.076284000 .778621000 .385532000 .323910000 .715687000 D 1 1.0 .131924000 1.000000000 D 1 1.0 .051322000 1.000000000 **** ECP for Sm SM 4 51 SM FIT G ECP 1 1 1.0 0.0 SM FIT S-G ECP 2 2 4.4735 125.808087 2 2.2368 -6.169188 SM FIT P-G ECP 2 2 3.8294 86.294826 2 1.9147 -1.686917 SM FIT D-G ECP 2 2 2.6882 40.149862 2 1.3441 -0.140083 SM FIT F-G ECP 1 2 1.1741 8.925543 Sincerely Y. Fan -- ============================================================= Yubo Fan Email: yubofan@guomai.sh.cn Organic Synthesis Lab The Department of Chemistry Fudan University Phone: 8621-65648139 No. 220 Handan Road Fax: 8621-65641740 Shanghai, 200433 P. R. China =============================================================