From owner-chemistry#* at *#ccl.net Sat Nov 19 16:35:01 2005 From: "Joaquin Barroso Flores joaco_barroso[A]yahoo.com" To: CCL Subject: CCL: PES scan of biphenyl Message-Id: <-30005-051119161712-14170-wwp8ngrHlYsoWuc4MhYpEw..server.ccl.net> X-Original-From: Joaquin Barroso Flores Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-552719696-1132431420=:66845" Date: Sat, 19 Nov 2005 14:17:00 -0600 (CST) MIME-Version: 1.0 Sent to CCL by: Joaquin Barroso Flores [joaco_barroso++yahoo.com] --0-552719696-1132431420=:66845 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hi In order to have the entire phenyl group rotating around the C-C bond you have to leave a blank line after the internal coordinates and then type the following lines: * #C1 #C2 * #C0 #C1 #C2 #C3 and then another blank line. #Ci reffers to the numbers of the C atoms in your internal coordinate system. The first line is defining all the dihedral angles around the C-C bond in the bridge, and the second is just one of them, all the remaining ones will respond according to this one. Hope this might help Best regards Joaquin Barroso-Flores PS you are using opt=modredundant, aren't you? "Xu Wang xwang6 . uky.edu" escribió: Sent to CCL by: "Xu Wang" [xwang6.:.uky.edu] I have a question about the potential energy surface scan for biphenyl (C12H10) about the dihedral angle between the two phenyl rings. The purpose of this calculation is to find out the rotational barrier of two phenyl rings. However, it seems that instead of twisting the entire phenyl group, only a single carbon and hydrogen atom move as I do the scan. I know some researchers have done this kind of work before. I wonder if anyone of you knows how to work this out. PS, I was using Gaussview 3.09 to build up the input file. Thanks!http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--------------------------------- Do You Yahoo!? La mejor conexión a Internet y 2GB extra a tu correo por $100 al mes. http://net.yahoo.com.mx --0-552719696-1132431420=:66845 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
Hi
In order to have the entire phenyl group rotating around the C-C bond you have to leave a blank line after the internal coordinates and then type the following lines:

* #C1 #C2 *
#C0 #C1 #C2 #C3
 
and then another blank line. #Ci reffers to the numbers of the C atoms in your internal coordinate system. The first line is defining all the dihedral angles around the C-C bond in the bridge, and the second is just one of them, all the remaining ones will respond according to this one.
 
Hope this might help
 
Best regards
 
Joaquin Barroso-Flores
 
PS you are using opt=modredundant, aren't you?

"Xu Wang xwang6 . uky.edu" <owner-chemistry]*[ccl.net> escribió:
Sent to CCL by: "Xu Wang" [xwang6.:.uky.edu]
I have a question about the potential energy surface scan for biphenyl (C12H10) about the dihedral angle between the two phenyl rings. The purpose of this calculation is to find out the rotational barrier of two phenyl rings. However, it seems that instead of twisting the entire phenyl group, only a single carbon and hydrogen atom move as I do the scan. I know some researchers have done this kind of work before. I wonder if anyone of you knows how to work this out. PS, I was using Gaussview 3.09 to build up the input file. Thanks!


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