From owner-chemistry@ccl.net Fri Apr 14 02:56:01 2017 From: "Ayyaz Mahmood ayyazcmc-$-gmail.com" To: CCL Subject: CCL: scan cals: rotating a ring in middle keeping the terminal rings still Message-Id: <-52743-170414025438-8154-1w0UbEQrBEO8V5gpRARwcw__server.ccl.net> X-Original-From: "Ayyaz Mahmood" Date: Fri, 14 Apr 2017 02:54:37 -0400 Sent to CCL by: "Ayyaz Mahmood" [ayyazcmc,gmail.com] Hello Everyone. As the title says I want to run a scan calculation using opt=modredundant. I have three benzene rings connected through single bonds in linear. What I want is to rotate the middle ring keeping the other two still (fixed). I trying freezing the coordinates of terminal ring atoms and scan a dihedral angle that would rotate the ring in the middle but it won't go and calculations finish with error "New curvilinear step failed, DQL= 1.10D-02 SP=-2.59D-03. RedCar failed." Any solution or technique to do this. I would appreciate any help. Thanks From owner-chemistry@ccl.net Fri Apr 14 04:23:01 2017 From: "Utpal Sarkar utpalchemiitkgp-$-gmail.com" To: CCL Subject: CCL: Conversion of Protein data bank data say 5i71 into cartesian (XYZ) format in Gaussview 5. Message-Id: <-52744-170414042124-9253-UkVpT/eGQFSkBLcdXPsguw]_[server.ccl.net> X-Original-From: Utpal Sarkar Content-Type: multipart/alternative; boundary=001a11480b704ac33a054d1c20f7 Date: Fri, 14 Apr 2017 13:51:18 +0530 MIME-Version: 1.0 Sent to CCL by: Utpal Sarkar [utpalchemiitkgp:-:gmail.com] --001a11480b704ac33a054d1c20f7 Content-Type: text/plain; charset=UTF-8 You can open it (pdb file ) in G view, then save it as gjf or com format by 'write cartesian coordinate' option ON. Best Utpal Dr. Utpal Sarkar Assistant Professor Department of Physics Assam University Silchar, India Email: utpalchemiitkgp**yahoo.com Mobile +91-9401542687 On 14 Apr 2017 12:07 am, "Partha Sengupta anapspsmo]*[gmail.com" < owner-chemistry**ccl.net> wrote: > Friends, How can I convert protein data bank of pdb 5i71 into Cartesian > (XYZ) format in Gaussview 5. ? > > > > -- > > > *Dr. Partha Sarathi SenguptaAssociate ProfessorVivekananda Mahavidyalaya, > Burdwan* > --001a11480b704ac33a054d1c20f7 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

You can open it (pdb file ) in G view, then save it as gjf o= r com format by 'write cartesian coordinate'=C2=A0 option ON.
Best
Utpal

Dr. Utpal Sarkar
Assistant Professor
Department of Physics
Assam University
Silchar, India
Email: utpalchemiitkgp**yahoo.c= om
Mobile +91-9401542687

On 14 Apr 2017 12:07 am, "Partha Sengupta a= napspsmo]*[gmail.com" <owner-chemistry**ccl.net> wrote:
Friends= , How can I =C2=A0convert protein data bank of pdb 5i71 into Cartesian (XYZ= ) format in Gaussview 5. ?
=C2=A0


= --
Dr. Partha Sarathi Sengupta
Associate Professor
Vive= kananda Mahavidyalaya, Burdwan
--001a11480b704ac33a054d1c20f7-- From owner-chemistry@ccl.net Fri Apr 14 09:54:00 2017 From: "Robert R Gotwals gotwals++ncssm.edu" To: CCL Subject: CCL:G: Looking for Gaussian input file for quantum dots (CdSe, graphene, etc. Message-Id: <-52745-170414072740-19897-9GWT+SQkgoNoEYEdXHXwVw ~~ server.ccl.net> X-Original-From: "Robert R Gotwals" Date: Fri, 14 Apr 2017 07:27:39 -0400 Sent to CCL by: "Robert R Gotwals" [gotwals:_:ncssm.edu] I am looking for a sample quantum dots input file for Gaussian. I teach computational chemistry at a specialized high school, looking for a sample file for a young student researcher. This file will not be published in any forum.