From owner-chemistry@ccl.net Sat Feb 18 06:20:00 2012 From: "sergio.manzetti:gmail.com" To: CCL Subject: CCL:G: Conformational search Message-Id: <-46330-120218055119-1811-MHi2ESFT3KsWAFcdYA7kHw!^!server.ccl.net> X-Original-From: sergio.manzetti^gmail.com Content-Type: multipart/alternative; boundary="========GMXBoundary134731329562269350603" Date: Sat, 18 Feb 2012 11:51:09 +0100 MIME-Version: 1.0 Sent to CCL by: sergio.manzetti . gmail.com --========GMXBoundary134731329562269350603 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: 8bit Dear Raphael, you enter the following in the command line: %Mem=500MB #P B3LYP/6-311+G* # Opt # polar # Gfinput IOP(6/7=3) Pop=full Density Test # Units(Ang,Deg) You can use other basis sets, for instance, using the 6-31G and estimating also frequencies would look like: %Mem=500MB #P B3LYP/6-31+G* # Opt freq # polar, # Gfinput IOP(6/7=3) Pop=full Density Test # Units(Ang,Deg) When you have submitted your job to Gaussian, and you want to open it and see all conformations you can use ChemCraft and in the left window you will see all conformations with their respective energies: www.chemcraftprog.com/ Alternatively you can use Gaussview and in the Open file dialog, you can activate the option "Read intermediate Geometries". Gabedit which is an excellent software can also analyze Gaussian results, however I am not sure how to visualize the intermediate geometries. Gabedit can be found here: http://gabedit.sourceforge.net/ Sergio ----- Original Message ----- > From: Raphael Martinez raphaelmartinez1983[*]gmail.com Sent: 02/18/12 12:51 AM To: Manzetti, Sergio Subject: CCL:G: Conformational search Sent to CCL by: "Raphael Martinez" [raphaelmartinez1983(-)gmail.com] Hi Everyone, Is it possible to do a conformational search in Gaussian without specifying an specific parameter to change? I mean just to draw a molecule and "tell" Gaussian to search for "all" possible conformation that are close in energy to the minimum. If this is possible, how can I do it? how would be the command line in the input file? I do not know if I made my self clear, it is just that I use to do this with Hyperchem, just draw the molecule and run a conformational search Thanks a lot for the helphttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--========GMXBoundary134731329562269350603 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable Dear Rap= hael, you enter the following in the command line:
=20
=20 %Mem=3D500MB
=20 #P B3LYP/6-311+G*
=20 # Opt
=20 #  polar
=20 # Gfinput IOP(6/7=3D3)  Pop=3Dfull  Density  Test
=20 # Units(Ang,Deg)
=20
=20
=20
=20 You can use other basis sets, for instance, using the 6-31G and estimating = also frequencies would look like:
=20
=20 %Mem=3D500MB
=20 #P B3LYP/6-31+G*
=20 # Opt freq
=20 #  polar,
=20 # Gfinput IOP(6/7=3D3)  Pop=3Dfull  Density  Test
=20 # Units(Ang,Deg)
=20
=20
=20 When you have submitted your job to Gaussian, and you want to open it and s= ee all conformations you can use ChemCraft and in the left window you will = see all conformations with their  respective energies:
=20
=20 www.chemcraftprog.com/
=20
=20
=20 Alternatively you can use Gaussview and in the Open file dialog, you can ac= tivate the option "Read intermediate Geometries".
=20
=20 Gabedit which is an excellent software can also analyze Gaussian results, h= owever I am not sure how to visualize the intermediate geometries.
=20
=20 Gabedit can be found here:
=20
=20 http://gabedit.sourceforge.net/
=20
=20
=20 Sergio
=20

=20 =C2=A0

=20
=20

=20 ----- = Original Message -----

=20

=20 From: = Raphael Martinez raphaelmartinez1983[*]gmail.com

=20

=20 Sent: = 02/18/12 12:51 AM

=20

=20 To: Ma= nzetti, Sergio

=20

=20 Subjec= t: CCL:G: Conformational search

=20
=20
=20
=20 
=20
Sent to CCL by: "Raphael  Martinez" [raphaelmartinez1983(-)gmail.com]=20
Hi Everyone,=20
Is it possible to do a conformational search in Gaussian without specifying=
 an specific parameter to change? I mean just to draw a molecule and "tell"=
 Gaussian to search for "all" possible conformation that are close in energ=
y to the minimum. If this is possible, how can I do it? how would be the co=
mmand line in the input file?=20
I do not know if I made my self clear, it is just that I use to do this wit=
h Hyperchem, just draw the molecule and run a conformational search=20
Thanks a lot for the help=20



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