From owner-chemistry@ccl.net Tue Mar 20 00:26:01 2012 From: "Borhannuddin Arifin barifin112[A]yahoo.com" To: CCL Subject: CCL: Direct dynamics - BOMD keyword Message-Id: <-46528-120319041934-16680-WNBesjF82lBxC+xl+eWFgA__server.ccl.net> X-Original-From: Borhannuddin Arifin Content-Type: multipart/alternative; boundary="1754690083-1136620172-1332145168=:92120" Date: Mon, 19 Mar 2012 01:19:28 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Borhannuddin Arifin [barifin112,,yahoo.com] --1754690083-1136620172-1332145168=:92120 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Hi,=0A=0A=0AI am trying to do trajectory calculation using the keyword BOMD= of G09.=A0 Specifically looking at the=0Abond exchange reaction among thre= e hydrogen fluoride (HF) molecules.=0A=0AI have tried running a traj. where= the initial coordinates and velocities are read using=0Athe ReadVelocity k= eyword. =0AIt seems that when ReadVelocity option is used , the=0Asampling = option will be turned off.=0AI also notice that only the 3 H atoms move but= the other=0Athree F atoms remain more or less stationary i.e something is = not right.=0AI have tried a few options in the keyword but still get the sa= me results..It could possibly be mass related.=0A=0AThe input file given in= the BOMD example (dissociation of H2CO) starts at the transition state str= ucture. Is it a requirement to start the =0Atraj. at the TS? Can someone ad= vise me on this.=0AI will include=A0 a sample input file if necessary..=0A= =0AThank you=0A=0A=0ABorhan Arifin=0APhD Student=0AMalaysia=0A --1754690083-1136620172-1332145168=:92120 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable

Hi,

I am trying to do trajectory calculation using the keyw= ord BOMD of G09. Specifically looking at the

bond exchange reaction among three hydrog= en fluoride (HF) molecules.

I have tried running a = traj. where the initial coordinates and velocities are read using=0Athe Rea= dVelocity keyword.
It seems that when ReadVelocity option is used , the= =0Asampling option will be turned off.
I also notice that only the 3 H a= toms move but the other=0Athree F atoms remain more or less stationary i.e = something is not right.
I have tried a few options in the keyword= but still get the same results..It could possibly be mass related.

= The input file given in the BOMD example (dissociation of H2CO) starts at t= he transition state structure. Is it a requirement to start the
traj. a= t the TS? Can someone advise me on this.
I will include a sample i= nput file if necessary..

Thank you

Borhan Arifin
PhD S= tudent
Malaysia

--1754690083-1136620172-1332145168=:92120-- From owner-chemistry@ccl.net Tue Mar 20 06:14:00 2012 From: "paul.sherwood]|[stfc.ac.uk" To: CCL Subject: CCL: Density Functional Repository Message-Id: <-46529-120320061240-29021-MusxCT+M0EJY1lqAFhqaWA(!)server.ccl.net> X-Original-From: Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Tue, 20 Mar 2012 10:12:15 +0000 MIME-Version: 1.0 Sent to CCL by: [paul.sherwood(-)stfc.ac.uk] Dear Reinaldo, The developer (and maintainer) of the library, Huub van Dam, (HubertusJJ.vanDam (at) pnl.gov) has moved to PNNL, and we haven't been able to update it since. We are discussing the possible migration of the site to PNNL but in the meantime, I have made the files are accessible here in case anyone was making use of them. ftp://ftp.dl.ac.uk/qcg/dft_library/index.html I hope this helps, and apologies to anyone inconvenienced by its disappearance. Paul -----Original Message----- > From: owner-chemistry+p.sherwood==dl.ac.uk%%ccl.net [mailto:owner-chemistry+p.sherwood==dl.ac.uk%%ccl.net] On Behalf Of Reinaldo Pis Diez reinaldo.pisdiez###gmail.com Sent: 17 March 2012 20:39 To: Sherwood, Paul (STFC,DL,CSE) Subject: CCL: Density Functional Repository Sent to CCL by: Reinaldo Pis Diez [reinaldo.pisdiez ~~ gmail.com] Dear CCL'ers, As part of my bookmarks, I've got a very interesting and useful repository of density functionals, with references, subroutines and benchmark tables. The site was located at the Science & Technology Facilities Council (STFC, UK), http://www.cse.clrc.ac.uk/qcg/dft/. However, last days the url goes to the Computational Science and Engineering Department site at STFC. I've got no idea if the former site is down or has moved to a new site. Is there anybody in the list aware of this situation? If yes, What is the new repository site, if any? Thanks in advance. Regards, Reinaldohttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt-- Scanned by iCritical. From owner-chemistry@ccl.net Tue Mar 20 10:12:00 2012 From: "Mick girma ermiaslegg+/-gmail.com" To: CCL Subject: CCL:G: XPS spectra Message-Id: <-46530-120320101107-1692-2NbaQmdzjXHCm+8GjNpz2w^-^server.ccl.net> X-Original-From: "Mick girma" Date: Tue, 20 Mar 2012 10:11:05 -0400 Sent to CCL by: "Mick girma" [ermiaslegg+/-gmail.com] Dear all; I am interested in calculating XPS using Gaussian09. Can any one tell me how to prepare the input file. Since I am new to this type of calculation, I would appreciate your help if anyone point me to relevant reference work which describes the calculation process in detail. I Thank you. From owner-chemistry@ccl.net Tue Mar 20 13:50:01 2012 From: "Jaime Martell jaime_martell(~)cbu.ca" To: CCL Subject: CCL:G: XPS spectra Message-Id: <-46531-120320120014-19548-YaXZhadrSltCN3UFOQTtwg[#]server.ccl.net> X-Original-From: "Jaime Martell" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Tue, 20 Mar 2012 13:00:05 -0300 MIME-Version: 1.0 Sent to CCL by: "Jaime Martell" [jaime_martell ~ cbu.ca] Shouldn't Gaussian be helping with these types of questions their customers pose? I recently rejoined CCL after an absence of several years, but it seems not a lot has changed. The CCL List is still the de facto customer service department for Gaussian. Jaime Martell -----Original Message----- > From: owner-chemistry+jaime_martell==cbu.ca%ccl.net [mailto:owner-chemistry+jaime_martell==cbu.ca%ccl.net] On Behalf Of Mick girma ermiaslegg+/-gmail.com Sent: March-20-12 11:11 AM To: Jaime Martell Subject: CCL:G: XPS spectra Sent to CCL by: "Mick girma" [ermiaslegg+/-gmail.com] Dear all; I am interested in calculating XPS using Gaussian09. Can any one tell me how to prepare the input file. Since I am new to this type of calculation, I would appreciate your help if anyone point me to relevant reference work which describes the calculation process in detail. I Thank you.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Tue Mar 20 15:41:01 2012 From: "Serdar Bado?lu sbadoglu]=[gazi.edu.tr" To: CCL Subject: CCL:G: SQM and G09 Message-Id: <-46532-120320144403-1873-39vPaIrKn2gwGd/PMiIYvw|a|server.ccl.net> X-Original-From: "Serdar Bado?lu" Content-Type: text/plain; charset="iso-8859-9" Date: Tue, 20 Mar 2012 18:35:58 -0000 Sent to CCL by: "Serdar Bado?lu" [sbadoglu]|[gazi.edu.tr] Hi CCL'ers I want to know if any of you have problems in getting TED distribution > from G09 calculations. We have SQM package, I have used it many times before we upgrade from G03 to G09 without any problem. But now, the converter can't convert the output from G09 calculations. Any ideas? Sincerely. -- Serdar BADOGLU Gazi University Department of Physics From owner-chemistry@ccl.net Tue Mar 20 22:09:01 2012 From: "Nancy nancy5villa^^gmail.com" To: CCL Subject: CCL: Dimethyl Sulfoxide Electromagnetic Absorbance Message-Id: <-46533-120320220744-25445-IyYvZceRebjWImuKK6BqgQ * server.ccl.net> X-Original-From: Nancy Content-Type: multipart/alternative; boundary=20cf3074d95864855804bbb7419e Date: Tue, 20 Mar 2012 19:07:37 -0700 MIME-Version: 1.0 Sent to CCL by: Nancy [nancy5villa||gmail.com] --20cf3074d95864855804bbb7419e Content-Type: text/plain; charset=ISO-8859-1 Hi All, I would greatly appreciate it if anyone could provide a reference or information on the electromagnetic absorbance characteristics of dimethyl sulfoxide, especially in the region of 800-1400nm. Thank you, Nancy --20cf3074d95864855804bbb7419e Content-Type: text/html; charset=ISO-8859-1 Hi All,

I would greatly appreciate it if anyone could provide a reference or information on the electromagnetic absorbance characteristics of dimethyl sulfoxide, especially in the region of 800-1400nm.

Thank you,
Nancy

--20cf3074d95864855804bbb7419e-- From owner-chemistry@ccl.net Tue Mar 20 23:22:00 2012 From: "Shahar Keinan skeinan*|*unc.edu" To: CCL Subject: CCL: Example file for STO format in Molden file Message-Id: <-46534-120320200221-11314-9AT4PsOJrUiMZ+GN6gms0A---server.ccl.net> X-Original-From: "Shahar Keinan" Date: Tue, 20 Mar 2012 20:02:18 -0400 Sent to CCL by: "Shahar Keinan" [skeinan!=!unc.edu] Good afternoon, I am writing a converter from a semi-empirical calculation to a MOLDEN format, for orbital visualization. I am wandering if anyone have an example of a molden format file that they can share. I would like that file to include orbitals in STO format, specifically with D orbitals, maybe from a semi-empirical calculation of transition metal? Thank you in advance, Shahar --------------------------------------------------- Shahar Keinan, Ph.D. Theory Staff Scientist, UNC EFRC skeinan*|*unc.edu (919)-357-5319