From owner-chemistry@ccl.net Wed Dec 16 01:10:01 2015 From: "Aniruddha Ganguly ani.physichem-x-gmail.com" <owner-chemistry^^server.ccl.net> To: CCL Subject: CCL:G: how to freeze in gaussian Message-Id: <-51922-151216010853-25317-7b8yjITgBp86y41Sn+EZEw^^server.ccl.net> X-Original-From: Aniruddha Ganguly <ani.physichem(-)gmail.com> Content-Type: multipart/alternative; boundary=001a11491bb248bd630526fdbdbe Date: Wed, 16 Dec 2015 11:38:47 +0530 MIME-Version: 1.0 Sent to CCL by: Aniruddha Ganguly [ani.physichem|a|gmail.com] --001a11491bb248bd630526fdbdbe Content-Type: text/plain; charset=UTF-8 If you are trying to freeze a bond length, the simplest option would be to use the letter "F" after the particular bond length in the variable portion, say for example b4= x.xxx F Thus, that particular length will freeze during the calculation. But, in that case you will have to change the "Opt" keyword with "Popt" (partial optimization). I hope it helps. Regards, Aniruddha *Aniruddha Ganguly* *c/o Prof. Nikhil Guchhait* *Senior Research Fellow* *Department of Chemistry* *University of Calcutta* *92, A.P.C. Road* *Kolkata-700009* On Wed, Dec 16, 2015 at 5:15 AM, Sofia Vasilakaki svasilak(-)chem.uoa.gr < owner-chemistry=ccl.net> wrote: > > Sent to CCL by: "Sofia Vasilakaki" [svasilak%a%chem.uoa.gr] > Hi, > > There are a few things you might want to try. Usually 'nosymm' keyword > will keep the atoms fixed during opt. 'modredundant' usually works for me. > There are some examples here http://www.gaussian.com/g_tech/g_ur/k_opt.htm > (scroll down) in case you haven't seen them. > > Here http://www.ccl.net/chemistry/resources/messages/2004/06/02.007-dir/ > is an older thread. > > > Cheers, > Sofia V. > > > > > > > Sent to CCL by: "kiran k" [kd2f..mtmail.mtsu.edu] > > Dear CCLusers, > > > > Could anyone suggest how to find interaction energy between formaldehyde > > and > > fluoride ion in gaussian using z-matrix, by keeping the distance > constant. > > After the calculation, the distance changed. Here is my example input > look > > like > > ---------------------------------------------------------------------- > > #P B3LYP/6-31+G* opt Test > > > > Geometry Optimization > > > > -1 1 > > C > > O 1 r2 > > F 1 r3 2 a3 > > H 1 r4 2 a4 3 d4 > > H 1 r5 2 a5 3 d5 > > Variables: > > r2= 1.2246 > > a3= 90.00 > > r4= 1.1017 > > a4= 122.24 > > d4= 354.18 > > r5= 1.1017 > > a5= 122.24 > > d5= 174.18 > > constant: > > r3= 2.5000 > > > > Thank you in advance> > > --001a11491bb248bd630526fdbdbe Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable <div dir=3D"ltr">If you are trying to freeze a bond length, the simplest op= tion would be to use the letter "F" after the particular bond len= gth in the variable portion, say for example<div><br></div><div>b4=3D x.xxx= F</div><div><br></div><div>Thus, that particular length will freeze during= the calculation.</div><div><br></div><div>But, in that case you will have = to change the "Opt" keyword with "Popt" (partial optimi= zation).</div><div><br></div><div>I hope it helps.</div><div><br></div><div= >Regards,</div><div>Aniruddha</div></div><div class=3D"gmail_extra"><br cle= ar=3D"all"><div><div class=3D"gmail_signature"><div dir=3D"ltr"><div><div d= ir=3D"ltr"><font face=3D"comic sans ms, sans-serif"><b>Aniruddha Ganguly</b= ></font><div><font face=3D"comic sans ms, sans-serif"><b>c/o Prof. Nikhil G= uchhait<br></b></font><div><font face=3D"comic sans ms, sans-serif"><b>Seni= or Research Fellow</b></font></div><div><font face=3D"comic sans ms, sans-s= erif"><b>Department of Chemistry</b></font></div><div><font face=3D"comic s= ans ms, sans-serif"><b>University of Calcutta</b></font></div><div><font fa= ce=3D"comic sans ms, sans-serif"><b>92, A.P.C. Road</b></font></div><div><f= ont face=3D"comic sans ms, sans-serif"><b>Kolkata-700009</b></font></div></= div></div></div></div></div></div> <br><div class=3D"gmail_quote">On Wed, Dec 16, 2015 at 5:15 AM, Sofia Vasil= akaki svasilak(-)<a href=3D"http://chem.uoa.gr">chem.uoa.gr</a> <span dir= =3D"ltr"><<a href=3D"mailto:owner-chemistry=ccl.net" target=3D"_blank">o= wner-chemistry=ccl.net</a>></span> wrote:<br><blockquote class=3D"gmail_= quote" style=3D"margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1= ex"><br> Sent to CCL by: "Sofia Vasilakaki" [svasilak%a%<a href=3D"http://= chem.uoa.gr" rel=3D"noreferrer" target=3D"_blank">chem.uoa.gr</a>]<br> Hi,<br> <br> There are a few things you might want to try. Usually 'nosymm' keyw= ord<br> will keep the atoms fixed during opt. 'modredundant' usually works = for me.<br> There are some examples here <a href=3D"http://www.gaussian.com/g_tech/g_ur= /k_opt.htm" rel=3D"noreferrer" target=3D"_blank">http://www.gaussian.com/g_= tech/g_ur/k_opt.htm</a><br> (scroll down) in case you haven't seen them.<br> <br> Here <a href=3D"http://www.ccl.net/chemistry/resources/messages/2004/06/02.= 007-dir/" rel=3D"noreferrer" target=3D"_blank">http://www.ccl.net/chemistry= /resources/messages/2004/06/02.007-dir/</a><br> is an older thread.<br> <br> <br> Cheers,<br> Sofia V.<br> <div><div class=3D"h5"><br> <br> <br> ><br> > Sent to CCL by: "kiran=C2=A0 k" [kd2f..<a href=3D"http://mtm= ail.mtsu.edu" rel=3D"noreferrer" target=3D"_blank">mtmail.mtsu.edu</a>]<br> > Dear CCLusers,<br> ><br> > Could anyone suggest how to find interaction energy between formaldehy= de<br> > and<br> > fluoride ion in gaussian using z-matrix, by keeping the distance const= ant.<br> > After the calculation, the distance changed. Here is my example input = look<br> > like<br> >=C2=A0 ----------------------------------------------------------------= ------<br> > #P B3LYP/6-31+G* opt Test<br> ><br> > Geometry Optimization<br> ><br> > -1 1<br> > C<br> > O=C2=A0 1=C2=A0 r2<br> > F=C2=A0 1=C2=A0 r3=C2=A0 2=C2=A0 a3<br> > H=C2=A0 1=C2=A0 r4=C2=A0 2=C2=A0 a4=C2=A0 3=C2=A0 d4<br> > H=C2=A0 1=C2=A0 r5=C2=A0 2=C2=A0 a5=C2=A0 3=C2=A0 d5<br> > Variables:<br> > r2=3D 1.2246<br> > a3=3D=C2=A0 90.00<br> > r4=3D 1.1017<br> > a4=3D 122.24<br> > d4=3D 354.18<br> > r5=3D 1.1017<br> > a5=3D 122.24<br> > d5=3D 174.18<br> > constant:<br> > r3=3D 2.5000<br> ><br> > Thank you in advance><br> ><br> ><br> <br> <br> <br> -=3D This is automatically added to each message by the mailing script =3D-= <br> </div></div><span class=3D"">To recover the email address of the author of = the message, please change<br<br<br> <br> </span>E-mail to subscribers: <a href=3D"mailto:CHEMISTRY=ccl.net">CHEMISTR= Y=ccl.net</a> or use:<br> =C2=A0 =C2=A0 =C2=A0 <a href=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_mes= sage" rel=3D"noreferrer" target=3D"_blank">http://www.ccl.net/cgi-bin/ccl/s= end_ccl_message</a><br> <br> E-mail to administrators: <a href=3D"mailto:CHEMISTRY-REQUEST=ccl.net">CHEM= ISTRY-REQUEST=ccl.net</a> or use<br> <span class=3D"im HOEnZb">=C2=A0 =C2=A0 =C2=A0 <a href=3D"http://www.ccl.ne= t/cgi-bin/ccl/send_ccl_message" rel=3D"noreferrer" target=3D"_blank">http:/= /www.ccl.net/cgi-bin/ccl/send_ccl_message</a><br> <br> Subscribe/Unsubscribe:<br> =C2=A0 =C2=A0 =C2=A0 <a href=3D"http://www.ccl.net/chemistry/sub_unsub.shtm= l" rel=3D"noreferrer" target=3D"_blank">http://www.ccl.net/chemistry/sub_un= sub.shtml</a><br> <br> Before posting, check wait time at: <a href=3D"http://www.ccl.net" rel=3D"n= oreferrer" target=3D"_blank">http://www.ccl.net</a><br> <br> Job: <a href=3D"http://www.ccl.net/jobs" rel=3D"noreferrer" target=3D"_blan= k">http://www.ccl.net/jobs</a><br> Conferences: <a href=3D"http://server.ccl.net/chemistry/announcements/confe= rences/" rel=3D"noreferrer" target=3D"_blank">http://server.ccl.net/chemist= ry/announcements/conferences/</a><br> <br> Search Messages: <a href=3D"http://www.ccl.net/chemistry/searchccl/index.sh= tml" rel=3D"noreferrer" target=3D"_blank">http://www.ccl.net/chemistry/sear= chccl/index.shtml</a><br> <br> </span><span class=3D"im HOEnZb">If your mail bounces from CCL with 5.7.1 e= rror, check:<br> </span><div class=3D"HOEnZb"><div class=3D"h5">=C2=A0 =C2=A0 =C2=A0 <a href= =3D"http://www.ccl.net/spammers.txt" rel=3D"noreferrer" target=3D"_blank">h= ttp://www.ccl.net/spammers.txt</a><br> <br> RTFI: <a href=3D"http://www.ccl.net/chemistry/aboutccl/instructions/" rel= =3D"noreferrer" target=3D"_blank">http://www.ccl.net/chemistry/aboutccl/ins= tructions/</a><br> <br> <br> </div></div></blockquote></div><br></div> --001a11491bb248bd630526fdbdbe--