From owner-chemistry@ccl.net Mon Sep 28 07:49:01 2015 From: "Mohan maruthi sena maruthi.sena],[gmail.com" To: CCL Subject: CCL:G: separate basis set of Li ion - Input error Message-Id: <-51782-150928013202-8942-6q54XbAhjGgBeRMKYwqxMA .. server.ccl.net> X-Original-From: Mohan maruthi sena Content-Type: multipart/mixed; boundary=001a114d719604f9cc0520c8044a Date: Mon, 28 Sep 2015 11:01:56 +0530 MIME-Version: 1.0 Sent to CCL by: Mohan maruthi sena [maruthi.sena:gmail.com] --001a114d719604f9cc0520c8044a Content-Type: multipart/alternative; boundary=001a114d719604f9c90520c80448 --001a114d719604f9c90520c80448 Content-Type: text/plain; charset=UTF-8 Hi all, I am trying to perform scan calculations for a Li2SiF6 system. I want to use different basis set for Li (5s4p2d as mentioned in the attached screen shot), using the key word gen as mentioned in the gaussian manual. The input file is as shown below, %nprocshared=12 %mem=16GB %chk=sif_b3pw91_c2v_scan_li.chk # opt=modredundant b3pw91/gen geom=connectivity symm=follow scan coordinate 0 1 F 0.00000000 1.72486459 -0.03772611 F 1.21837255 0.00000000 -1.25783532 F -1.21837255 0.00000000 -1.25783532 F 0.00000000 -1.72486459 -0.03772611 F -1.21900832 0.00000000 1.18238310 F 1.21900832 0.00000000 1.18238310 Si 0.00000000 0.00000000 -0.03772611 Li 0.00000000 0.00000000 -1.53771914 Li 0.00000000 0.00000000 2.39284425 1 7 1.0 2 7 1.0 3 7 1.0 4 7 1.0 5 7 1.0 6 7 1.0 7 8 9 B 7 8 S 40 0.200000 Li 0 S 1360.306 0.000844 0.0 0.0 0.0 0.0 204.1193 0.006491 0.0 0.0 0.0 0.0 46.45243 0.032691 0.0 0.0 0.0 0.0 13.10943 0.119676 0.0 0.0 0.0 0.0 4.189925 0.0 1.0 0.0 0.0 0.0 1.434060 0.0 0.0 1.0 0.0 0.0 0.509171 0.0 0.0 0.0 1.0 0.0 0.203668 0.0 0.0 0.0 0.0 1.0 P 10.0 0.150873 0.0 0.0 4.0 0.372952 0.0 0.0 1.6 0.0 1.0 0.0 0.3079 0.0 0.0 1.0 D 8.53815 0.277606 0.0 3.41526 0.785589 0.0 0.6573 0.0 1.0 **** Si F 0 6-311++G(2df) I am trying to use the basis set attached in the screen shot. When I use basis set downloaded from the EMSL website, this input works fine, but when i mention the basis set as mentioned in the screen shot, I got the following error, WANTED A FLOATING POINT NUMBER AS INPUT. FOUND A STRING AS INPUT. P 10.0 0.150873 0.0 0.0 Could some help me to understand the error in the input file. The link for the article in which the basis set is mentioned is, http://pubs.acs.org/doi/abs/10.1021/jp961417n Thanks & Regards, Mohan --001a114d719604f9c90520c80448 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: base64 PGRpdiBkaXI9Imx0ciI+PGRpdj5IaSBhbGwsPGJyPjwvZGl2PjxkaXY+wqDCoMKgwqDCoMKgwqDC oCBJIGFtIHRyeWluZyB0byBwZXJmb3JtIHNjYW4gDQpjYWxjdWxhdGlvbnMgZm9yIGEgTGkyU2lG NiBzeXN0ZW0uwqAgSSB3YW50IHRvIHVzZSBkaWZmZXJlbnQgYmFzaXMgc2V0IA0KZm9yIExpICg1 czRwMmQgYXMgbWVudGlvbmVkIGluIHRoZcKgIGF0dGFjaGVkIHNjcmVlbiBzaG90KSwgdXNpbmcg dGhlIGtleSB3b3JkDQogZ2VuIGFzIG1lbnRpb25lZCBpbiB0aGUgZ2F1c3NpYW4gbWFudWFsLiBU aGUgaW5wdXQgZmlsZcKgIGlzIGFzIHNob3duIA0KYmVsb3csPGJyPjxicj4lbnByb2NzaGFyZWQ9 MTI8YnI+JW1lbT0xNkdCPGJyPiVjaGs9c2lmX2IzcHc5MV9jMnZfc2Nhbl9saS5jaGs8YnI+IyBv cHQ9bW9kcmVkdW5kYW50IGIzcHc5MS9nZW7CoCBnZW9tPWNvbm5lY3Rpdml0eSBzeW1tPWZvbGxv dzxicj48YnI+c2NhbiBjb29yZGluYXRlPGJyPjxicj4wIDE8YnI+wqBGwqDCoMKgwqDCoMKgwqDC 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