From owner-chemistry@ccl.net Sun Mar 25 03:25:02 2012 From: "Markus Kaukonen markus.kaukonen---iki.fi" To: CCL Subject: CCL: Bader Analysis Message-Id: <-46565-120325032318-23594-E5tY7DZ828U7hiJNIq1vMQ[*]server.ccl.net> X-Original-From: Markus Kaukonen Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Sun, 25 Mar 2012 10:23:00 +0300 MIME-Version: 1.0 Sent to CCL by: Markus Kaukonen [markus.kaukonen!=!iki.fi] For comparison you can use VASP and http://theory.cm.utexas.edu/vtsttools/bader/ terveisin Markus On 23 March 2012 20:19, ili jordak ilijordak*yahoo.fr wrote: > > Sent to CCL by: "ili  jordak" [ilijordak%%yahoo.fr] > I would like to make a calculation by the theory of Bader (with the AIM2000 software) to obtain direct evidence of interaction between two atoms. > Could you help me to create a file (*.aim or *.wfn) or tell me how I can do to make this calculation ?.>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/chemistry/sub_unsub.shtml>      http://www.ccl.net/spammers.txt> > -- --www=http://www.iki.fi/markus.kaukonen --Markus.Kaukonen(!)iki.fi --office: 1st year student at Helsinki University --home: Viinirinne 3 F 12, 02630 Espoo, FIN --tel: h 045-1242068 From owner-chemistry@ccl.net Sun Mar 25 18:27:00 2012 From: "Nancy nancy5villa*|*gmail.com" To: CCL Subject: CCL: Dimethyl Sulfoxide EM Absorbance Message-Id: <-46566-120325182454-5824-66xJgG2CraHJ45FhYyoAqg%server.ccl.net> X-Original-From: Nancy Content-Type: multipart/alternative; boundary=20cf300fb29daa941f04bc18b9c6 Date: Sun, 25 Mar 2012 15:24:47 -0700 MIME-Version: 1.0 Sent to CCL by: Nancy [nancy5villa ~ gmail.com] --20cf300fb29daa941f04bc18b9c6 Content-Type: text/plain; charset=ISO-8859-1 Hi All, I would greatly appreciate it if anyone could provide a reference or information on the electromagnetic absorbance characteristics of dimethyl sulfoxide, especially in the region of 800-1400nm. Thank you, Nancy --20cf300fb29daa941f04bc18b9c6 Content-Type: text/html; charset=ISO-8859-1 Hi All,

I would greatly appreciate it if anyone could provide a reference or information on the electromagnetic absorbance characteristics of dimethyl sulfoxide, especially in the region of 800-1400nm.

Thank you,
Nancy




--20cf300fb29daa941f04bc18b9c6-- From owner-chemistry@ccl.net Sun Mar 25 23:05:00 2012 From: "Mi Yang agri_chemist%x%yahoo.com" To: CCL Subject: CCL:G: Opt with Full point group Symmetry in G09 Message-Id: <-46567-120325225805-31945-mdSF9abtDXjKO2AwyqcpEQ=server.ccl.net> X-Original-From: "Mi Yang" Date: Sun, 25 Mar 2012 22:58:02 -0400 Sent to CCL by: "Mi Yang" [agri_chemist++yahoo.com] Dear CCL Colleagues, I am desperately trying to optimized a C 40 fulleren molecules with D5H symmetry. But after my several calculations with different coordinates it reduces the symmetry C2H in final geometry. I checked CCL archives and used some helpful keywords like symm=loose and iop(2/17=xx), iop(2/18=xx) upto 1 etc. Do Gaussian has ability to optimized only some systems in their Largest Abelian subgroup instead of full point group...? In my comparison of systems same point group is necessary so how can I optimized the above Fulleren 40 (D5H) system in G09...? Any comment or recommendation will be highly appreciating..... MiYang