From owner-chemistry@ccl.net Sun Dec 4 01:51:01 2011 From: "Jun Zhang coolrainbow|*|yahoo.cn" <owner-chemistry**server.ccl.net> To: CCL Subject: CCL: How to calculate the independent degrees of freedom of a molecule? Message-Id: <-45978-111204013023-6111-IPUrcPX1zbe9RV7CQp3dhQ**server.ccl.net> X-Original-From: Jun Zhang <coolrainbow * yahoo.cn> Content-Type: multipart/alternative; boundary="-479291050-1919313495-1322980211=:30140" Date: Sun, 4 Dec 2011 14:30:11 +0800 (CST) MIME-Version: 1.0 Sent to CCL by: Jun Zhang [coolrainbow[#]yahoo.cn] ---479291050-1919313495-1322980211=:30140 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Dera Cory:=0A=C2=A0=0AI think you are right -- just what I need! Maybe the = "totally symmetric space" is not curvilinear like internal coordinates shou= ld be, but a search and redundent revoming of all internal coordinates coul= d do it. Thank you!=0A=0A--------------------------------------------------= --------------=0AJun Zhang (coolrainbow||yahoo.cn)=0AComputational Chemistry= Group=0ANo.94, Weijinlu=0ANankai University =0ATianjin, China=0A =0A=0A___= _____________________________=0A =E5=8F=91=E4=BB=B6=E4=BA=BA=EF=BC=9A Cory = Pye cpye[#]ap.smu.ca <owner-chemistry||ccl.net>=0A=E6=94=B6=E4=BB=B6=E4=BA= =BA=EF=BC=9A "Zhang, Jun " <coolrainbow||yahoo.cn> =0A=E5=8F=91=E9= =80=81=E6=97=A5=E6=9C=9F=EF=BC=9A 2011=E5=B9=B412=E6=9C=884=E6=97=A5, =E6= =98=9F=E6=9C=9F=E6=97=A5, =E4=B8=8A=E5=8D=88 5:39=0A=E4=B8=BB=E9=A2=98: CCL= : How to calculate the independent degrees of freedom of a molecule?=0A =0A= =0ASent to CCL by: Cory Pye [cpye++ap.smu.ca]=0AJun,=0AI think that the num= ber of parameters must be the same as the number of totally=0Asymmetric vib= rational modes of the molecule. Unfortunately I don't have a proof=0Afor yo= u, but if you take the space spanned by all the totally symmetric=0Avibrati= ons, then it must be the space spanned by the coordinates as well.=0A-Cory= =0A=0AOn Sat, 3 Dec 2011, Jun Zhang coolrainbow * yahoo.cn wrote:=0A=0A> He= llo everyone:=0A=C2=A0=0AFor a nonlinear N-atom molecule there are 3N-6 int= ernal degrees of freedom, of course.=C2=A0 However, for a point group-const= raint molecule, such as C2v H2O, there are only 2 independent degrees of fr= eedom. So, is=C2=A0there a systematic way to determine the number and the c= ontents of independent degrees of freedom of an arbitarily symmetry-constra= int molecule? I heard that some knowledge like Polya theorem are requied, b= ut I am not sure. It will be better if some reviews can be reccommended.=0A= =C2=A0=0AThank you in advance. Any suggestions will be appreciated.=0A=C2= =A0=0ABest regards!=0A=C2=A0=0A--------------------------------------------= --------------------=0AJun Zhang (coolrainbow^-^yahoo.cn)=0AComputational C= hemistry Group=0ANo.94, Weijinlu=0ANankai University=0ATianjin, China=0A=0A= =C2=A0 *************=C2=A0 =C2=A0 !=C2=A0 Dr. Cory C. Pye=0A**************= ***=C2=A0 !=C2=A0 Associate Professor=0A***=C2=A0 **=C2=A0 =C2=A0 **=C2=A0= **=C2=A0 !=C2=A0 Theoretical and Computational Chemistry=0A**=C2=A0 *=C2= =A0 ****=C2=A0 =C2=A0 =C2=A0 =C2=A0 !=C2=A0 Department of Chemistry, Saint = Mary's University=0A**=C2=A0 =C2=A0 =C2=A0 *=C2=A0 *=C2=A0 =C2=A0 =C2=A0 = =C2=A0 !=C2=A0 923 Robie Street, Halifax, NS B3H 3C3=0A**=C2=A0 =C2=A0 =C2= =A0 *=C2=A0 *=C2=A0 =C2=A0 =C2=A0 =C2=A0 !=C2=A0 cpye_-_crux.stmarys.ca=C2= =A0 http://apwww.stmarys.ca/~cpye=0A***=C2=A0 =C2=A0 *=C2=A0 *=C2=A0 =C2= =A0 **=C2=A0 !=C2=A0 Ph: (902)-420-5654=C2=A0 FAX:(902)-496-8104=0A********= *********=C2=A0 !=0A=C2=A0 *************=C2=A0 =C2=A0 !=C2=A0 Les Hartree-= Focks (Apologies to Montreal Canadien Fans)=0A=0A=0A=0A-=3D This is automat= ically added to each message by the mailing script =3D-=0ATo recover the em= ail address of the author of the message, please change=0Athe strange chara= cters on the top line to the || sign. You can also=0Alook up the X-Original-= > From: line in the mail header.=0A=0AE-mail to subscribers: CHEMISTRY||ccl.ne= t or use:=0A=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_me= ssage=0A=0A=0A=C2= =A0 =C2=A0 =C2=A0=0A=0ASubs= cribe/Unsubscribe: =0A=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/chemistry/sub= _unsub.shtml=0A=0A=0A= =0A=0AConferences: http://server.ccl.net/chemi= stry/announcements/conferences/=0A=0ASearch Messages: http://www.ccl.net/ch= emistry/searchccl/index.shtml=0A=0AIf your mail bounces from CCL with 5.7.1= error, check:=0A=C2=A0 =C2=A0 =C2=A0=0A=0A=---479291050-1919313495-1322980211=:30140 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable <html><body><div style=3D"color:#000; background-color:#fff; font-family:ti= mes new roman, new york, times, serif;font-size:12pt"><div><span>Dera Cory:= </span></div><div><span></span> </div><div><span>I think you are right= -- just what I need! Maybe the "totally symmetric space" is not curvilinea= r like internal coordinates should be, but a search and redundent revoming = of all internal coordinates could do it. Thank you!<var id=3D"yui-ie-cursor= "></var></span></div><div></div><div> </div><div>---------------------= -------------------------------------------<br>Jun Zhang (coolrainbow||yahoo= .cn)<br>Computational Chemistry Group<br>No.94, Weijinlu<br>Nankai Universi= ty <br>Tianjin, China<br></div> <div style=3D"font-family: times new roman= , new york, times, serif; font-size: 12pt;"> <div style=3D"font-family: tim= es new roman, new york, times, serif; font-size: 12pt;"> <font size=3D"2" f= ace=3D"Arial"> <div style=3D"margin: 5px 0px; padding: 0px; border: 1px sol= id rgb(204, 204, 204); height: 0px; line-height: 0; font-size: 0px;" class=3D= "hr" contentEditable=3D"false" readonly=3D"true"></div> <b><span style=3D"= font-weight: bold;">=E5=8F=91=E4=BB=B6=E4=BA=BA=EF=BC=9A</span></b> Cory Py= e cpye[#]ap.smu.ca <owner-chemistry||ccl.net><br> <b><span style=3D"fo= nt-weight: bold;">=E6=94=B6=E4=BB=B6=E4=BA=BA=EF=BC=9A</span></b> "Zhang, J= un " <coolrainbow||yahoo.cn> <br> <b><span style=3D"font-weigh= t: bold;">=E5=8F=91=E9=80=81=E6=97=A5=E6=9C=9F=EF=BC=9A</span></b> 2011=E5= =B9=B412=E6=9C=884=E6=97=A5, =E6=98=9F=E6=9C=9F=E6=97=A5, =E4=B8=8A=E5=8D= =88 5:39<br> <b><span style=3D"font-weight: bold;">=E4=B8=BB=E9=A2=98:</spa= n></b> CCL: How to calculate the independent degrees of freedom of a molecu= le?<br> </font> <br><br>Sent to CCL by: Cory Pye [cpye++ap.smu.ca]<br>Jun,<= br>I think that the number of parameters must be the same as the number of = totally<br>symmetric vibrational modes of the molecule. Unfortunately I don= 't have a proof<br>for you, but if you take the space spanned by all the to= tally symmetric<br>vibrations, then it must be the space spanned by the coordinates as well.<br>-Cory<br><br>On Sat, 3 Dec 2011, Jun Zhang coolrai= nbow * yahoo.cn wrote:<br><br>> Hello everyone:<br> <br>For a nonli= near N-atom molecule there are 3N-6 internal degrees of freedom, of course.= However, for a point group-constraint molecule, such as C2v H2O, the= re are only 2 independent degrees of freedom. So, is there a systemati= c way to determine the number and the contents of independent degrees of fr= eedom of an arbitarily symmetry-constraint molecule? I heard that some know= ledge like Polya theorem are requied, but I am not sure. It will be better = if some reviews can be reccommended.<br> <br>Thank you in advance. Any= suggestions will be appreciated.<br> <br>Best regards!<br> <br>-= ---------------------------------------------------------------<br>Jun Zhan= g (coolrainbow^-^yahoo.cn)<br>Computational Chemistry Group<br>No.94, Weiji= nlu<br>Nankai University<br>Tianjin, China<br><br> =20 ************* ! Dr. Cory C. Pye<br> *****************&n= bsp; ! Associate Professor<br>*** ** ** **&= nbsp; ! Theoretical and Computational Chemistry<br>** * = **** ! Department of Chemistry, Saint Mary= 's University<br>** * *  = ; ! 923 Robie Street, Halifax, NS B3H 3C3<br>** *= * ! cpye_-_crux.stmarys.ca <= a href=3D"http://apwww.stmarys.ca/~cpye" target=3D"_blank">http://apwww.stm= arys.ca/~cpye</a><br>*** * * ** !&nb= sp; Ph: (902)-420-5654 FAX:(902)-496-8104<br> ***************** = !<br> ************* ! Les Hartree-Focks (Apologi= es to Montreal Canadien Fans)<br><br><br><br>-=3D This is automatically add= ed to each message by the mailing script =3D-<br<br>the strange charact= ers on the top line to the || sign. You can also<br>look up the X-Original-F= rom: line in the mail header.<br><br>E-mail to subscribers: <a href=3D"mail= to:CHEMISTRY||ccl.net" ymailto=3D"mailto:CHEMISTRY||ccl.net">CHEMISTRY||ccl.ne= t</a> or use:<br> <a href=3D"http://www.ccl.net/cgi-bin= /ccl/send_ccl_message" target=3D"_blank">http://www.ccl.net/cgi-bin/ccl/sen= d_ccl_message</a><br><br>E-mail to administrators: <a href=3D"mailto:CHEMIS= TRY-REQUEST||ccl.net" ymailto=3D"mailto:CHEMISTRY-REQUEST||ccl.net">CHEMISTRY= -REQUEST||ccl.net</a> or use<br> <a href=3D"http://www.c= cl.net/cgi-bin/ccl/send_ccl_message" target=3D"_blank">http://www.ccl.net/c= gi-bin/ccl/send_ccl_message</a><br><br<br> &n= bsp; <a href=3D"http://www.ccl.net/chemistry/sub_unsub.shtml" target= =3D"_blank">http://www.ccl.net/chemistry/sub_unsub.shtml</a><br><br>Before = posting, check wait time at: <a href=3D"http://www.ccl.net" target=3D"_blank">http:= //www.ccl.net</a><br><br>Job: <a href=3D"http://www.ccl.net/jobs" target=3D= "_blank">http://www.ccl.net/jobs</a> <br>Conferences: <a href=3D"http://ser= ver.ccl.net/chemistry/announcements/conferences/" target=3D"_blank">http://= server.ccl.net/chemistry/announcements/conferences/</a><br><br>Search Messa= ges: <a href=3D"http://www.ccl.net/chemistry/searchccl/index.shtml" target= =3D"_blank">http://www.ccl.net/chemistry/searchccl/index.shtml</a><br><br>I= f your mail bounces from CCL with 5.7.1 error, check:<br> &nbs= p; <a href=3D"http://www.ccl.net/spammers.txt" target=3D"_blank">http://www= .ccl.net/spammers.txt</a><br><br>RTFI: <a href=3D"http://www.ccl.net/chemis= try/aboutccl/instructions/" target=3D"_blank">http://www.ccl.net/chemistry/= aboutccl/instructions/</a><br><br><br><br><br> </div> </div> </div></body>= </html> ---479291050-1919313495-1322980211=:30140-- From owner-chemistry@ccl.net Sun Dec 4 02:40:01 2011 From: "bonoit dahmani bonoit_10^yahoo.fr" <owner-chemistry^_^server.ccl.net> To: CCL Subject: CCL:G: Re : CCL:G: Basis sets for Xe Message-Id: <-45979-111204023629-24463-RhV1HDCWQaLw7vKHD6EGkw^_^server.ccl.net> X-Original-From: bonoit dahmani <bonoit_10:_:yahoo.fr> Content-Type: multipart/alternative; boundary="232140903-1399465021-1322984182=:45663" Date: Sun, 4 Dec 2011 07:36:22 +0000 (GMT) MIME-Version: 1.0 Sent to CCL by: bonoit dahmani [bonoit_10(_)yahoo.fr] --232140903-1399465021-1322984182=:45663 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Alec Young, I suggest to minimize the basis set until you get your optimization. You can try for example; 3-21g Best regards Bonoit --- En date de=A0: Jeu 1.12.11, Alec Young alecyoung76(0)yahoo.com <owner-c= hemistry%a%ccl.net> a =E9crit=A0: De: Alec Young alecyoung76(0)yahoo.com <owner-chemistry%a%ccl.net> Objet: CCL:G: Basis sets for Xe =C0: "Bonoir, Bonoir " <bonoit_10%a%yahoo.fr> Date: Jeudi 1 d=E9cembre 2011, 22h55 Sent to CCL by: "Alec=A0 Young" [alecyoung76[#]yahoo.com] Deal All, I used M052X/6-31+G* in gaussian trying to optimize the distance between Xe= and a ethylene. And I got this error: "Atomic number out of range for 6-31G basis set." What basis set can I use? Thanks, -Alec -=3D This is automatically added to each message by the mailing script =3D-=A0 =A0 =A0=A0 =A0 =A0Subscribe/Unsubscribe:=20 =A0 =A0 =A0Job: http://www.ccl.net/jobs=20=A0 =A0 =A0--232140903-1399465021-1322984182=:45663 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable <table cellspacing=3D"0" cellpadding=3D"0" border=3D"0" ><tr><td valign=3D"= top" style=3D"font: inherit;"><DIV>Dear Alec Young,</DIV> <DIV>I suggest to minimize the basis set until you get your optimization.</= DIV> <DIV>You can try for example; 3-21g</DIV> <DIV>Best regards</DIV> <DIV>Bonoit<BR><BR>--- En date de : <B>Jeu 1.12.11, Alec Young alecyou= ng76(0)yahoo.com <I><owner-chemistry%a%ccl.net></I></B> a =E9crit = :<BR></DIV> <BLOCKQUOTE style=3D"BORDER-LEFT: rgb(16,16,255) 2px solid; PADDING-LEFT: 5= px; MARGIN-LEFT: 5px"><BR>De: Alec Young alecyoung76(0)yahoo.com <owner-= chemistry%a%ccl.net><BR>Objet: CCL:G: Basis sets for Xe<BR>=C0: "Bonoir, B= onoir " <bonoit_10%a%yahoo.fr><BR>Date: Jeudi 1 d=E9cembre 2011,= 22h55<BR><BR> <DIV class=3DplainMail><BR>Sent to CCL by: "Alec Young" [alecyoung76[= #]yahoo.com]<BR>Deal All,<BR><BR>I used M052X/6-31+G* in gaussian trying to= optimize the distance between Xe and a ethylene. And I got this error:<BR>= <BR>"Atomic number out of range for 6-31G basis set."<BR><BR>What basis set= can I use?<BR><BR>Thanks,<BR><BR>-Alec<BR><BR><BR><BR>-=3D This is automat= ically added to each message by the mailing script =3D-<BR>To recover the e= mail address of the author of the message, please change<BR>the strange cha= racters on the top line to the %a% sign. You can also<BR>look up the X-Origin= al-From: line in the mail header.<BR><BR>E-mail to subscribers: <A href=3D"= http://fr.mc247.mail.yahoo.com/mc/compose?to=3DCHEMISTRY%a%ccl.net" ymailto= =3D"mailto:CHEMISTRY%a%ccl.net">CHEMISTRY%a%ccl.net</A> or use:<BR>  = ; <A href=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_message" target= =3D_blank>http://www.ccl.net/cgi-bin/ccl/send_ccl_message</A><BR><BR>E-mail= to administrators: <A href=3D"http://fr.mc247.mail.yahoo.com/mc/compose?to=3D= CHEMISTRY-REQUEST%a%ccl.net" ymailto=3D"mailto:CHEMISTRY-REQUEST%a%ccl.net">CHE= MISTRY-REQUEST%a%ccl.net</A> or use<BR> <A href=3D"http:/= /www.ccl.net/cgi-bin/ccl/send_ccl_message" target=3D_blank>http://www.ccl.n= et/cgi-bin/ccl/send_ccl_message</A><BR><BR<BR> = ; <A href=3D"http://www.ccl.net/chemistry/sub_unsub.shtml" ta= rget=3D_blank>http://www.ccl.net/chemistry/sub_unsub.shtml</A><BR><BR>Befor= e posting, check wait time at: <A href=3D"http://www.ccl.net/" target=3D_bl= ank>http://www.ccl.net</A><BR><BR>Job: <A href=3D"http://www.ccl.net/jobs" = target=3D_blank>http://www.ccl.net/jobs</A> <BR>Conferences: <A href=3D"htt= p://server.ccl.net/chemistry/announcements/conferences/" target=3D_blank>ht= tp://server.ccl.net/chemistry/announcements/conferences/</A><BR><BR>Search = Messages: <A href=3D"http://www.ccl.net/chemistry/searchccl/index.shtml" target=3D_blank>http://www.ccl.net/chemistry/searchccl/index.shtml</A><BR>= <BR<BR> = <A href=3D"http://www.ccl.net/spammers.txt" target=3D_blank>http://= www.ccl.net/spammers.txt</A><BR><BR>RTFI: <A href=3D"http://www.ccl.net/che= mistry/aboutccl/instructions/" target=3D_blank>http://www.ccl.net/chemistry= /aboutccl/instructions/</A><BR><BR><BR></DIV></BLOCKQUOTE></td></tr></table= > --232140903-1399465021-1322984182=:45663-- From owner-chemistry@ccl.net Sun Dec 4 11:14:00 2011 From: "Sten Nilsson Lill stenil++chalmers.se" <owner-chemistry]![server.ccl.net> To: CCL Subject: CCL: How to calculate the independent degrees of freedom of a molecule? Message-Id: <-45980-111204111244-27756-0ir6vDILqiRVLmIOBThXlA]![server.ccl.net> X-Original-From: Sten Nilsson Lill <stenil===chalmers.se> Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Sun, 4 Dec 2011 17:10:24 +0100 MIME-Version: 1.0 Sent to CCL by: Sten Nilsson Lill [stenil,chalmers.se] Hello Jun Zhang, I hope this paper by Pople and colleagues is helpful: J. A. Pople, Y. A. Sataty and E. A. Halevi, The Number of Independent Internal Coordinates in Symmetrical Molecules, Israel J. Chem. 19, 290 (1980). Hope it helps, Sten Ph.D. Sten Nilsson Lill Dep. of Chemistry University of Gothenburg SE-412 96 Gothenburg, Sweden e-mail: stenil,,chem.gu.se Phone: +46-31 786 9103 Fax: +46-31-772 3840 ________________________________________ > From: owner-chemistry+stenil==chem.gu.se,,ccl.net [owner-chemistry+stenil==chem.gu.se,,ccl.net] On Behalf Of Jun Zhang coolrainbow * yahoo.cn [owner-chemistry,,ccl.net] Sent: Saturday, December 03, 2011 2:11 AM To: Nilsson Lill, Sten Subject: CCL: How to calculate the independent degrees of freedom of a molecule? Hello everyone: For a nonlinear N-atom molecule there are 3N-6 internal degrees of freedom, of course. However, for a point group-constraint molecule, such as C2v H2O, there are only 2 independent degrees of freedom. So, is there a systematic way to determine the number and the contents of independent degrees of freedom of an arbitarily symmetry-constraint molecule? I heard that some knowledge like Polya theorem are requied, but I am not sure. It will be better if some reviews can be reccommended. Thank you in advance. Any suggestions will be appreciated. Best regards! ---------------------------------------------------------------- Jun Zhang (coolrainbow^-^yahoo.cn) Computational Chemistry Group No.94, Weijinlu Nankai University Tianjin, China