I have to calculate the solvation energy with gaussia03.I don't want to use defaults solute radii=2C but i want to set them.

Which keywords i have to put in the input ans where?

<= /div>

Thanks

= --_0b85ad4a-34e4-40b2-8ee0-34ea7755d245_-- From owner-chemistry@ccl.net Mon Mar 12 16:01:00 2012 From: "Soren Eustis soreneustis,,gmail.com" To: CCL Subject: CCL:G: RADII Message-Id: <-46465-120312155924-19522-2shA/bRsWCgR6UiiMBhDUg]~[server.ccl.net> X-Original-From: Soren Eustis Content-type: multipart/alternative; boundary="B_3414430754_137326" Date: Mon, 12 Mar 2012 20:59:06 +0100 Mime-version: 1.0 Sent to CCL by: Soren Eustis [soreneustis%%gmail.com] > This message is in MIME format. Since your mail reader does not understand this format, some or all of this message may not be legible. --B_3414430754_137326 Content-type: text/plain; charset="US-ASCII" Content-transfer-encoding: 7bit http://www.gaussian.com/g_tech/g_ur/k_scrf.htm > From: "Laura Falivene lfalivene-x-hotmail.it" Reply-To: Ccl Date: Mon, 12 Mar 2012 16:54:26 +0100 To: Soren Eustis Subject: CCL: RADII > I have to calculate the solvation energy with gaussia03. > I don't want to use defaults solute radii, but i want to set them. > Which keywords i have to put in the input ans where? > > Thanks > --B_3414430754_137326 Content-type: text/html; charset="US-ASCII" Content-transfer-encoding: quoted-printable

http://www.gaussian.com/g_tech/g_ur/k_= scrf.htm

From: "= Laura Falivene lfalivene-x-hotmail.it" <owner-chemistry:_:ccl.net>
Re= ply-To: Ccl <chemistry:_:ccl.net= >
Date: Mon, 12 Mar 2012 16= :54:26 +0100
To: Soren Eustis <= soreneustis:_:gmail.com>
Subject: CCL: RADII

I have to calculate the solvation energy with gau= ssia03.
I don't want to use defaults solute radii, but i want to set the= m.
Which keywords i have to put in the input ans where?
=
Thanks

--B_3414430754_137326-- From owner-chemistry@ccl.net Mon Mar 12 20:40:00 2012 From: "carlos simmerling carlos.simmerling]=[gmail.com" To: CCL Subject: CCL: April 3 deadline for application for ACS computational chemistry awar Message-Id: <-46466-120312130328-31443-AYDE92id9l2YFn1ioaKo2Q++server.ccl.net> X-Original-From: "carlos simmerling" Date: Mon, 12 Mar 2012 13:03:27 -0400 Sent to CCL by: "carlos simmerling" [carlos.simmerling*o*gmail.com] Applications are open for 3 types of awards from the ACS Division of Computers in Chemistry, to be awarded at the Fall 2012 national meeting in Philadelphia. The deadline is 5pm EDT Tuesday, April 3, 2012. 1) CCG Research Excellence award (graduate students) 2) HP Outstanding Junior Faculty Award (tenure-track Assistant Professors) 3) Peter Kollman Graduate Award in High Performance Computing CCG Graduate student award CCG Research Excellence student travel award stipends are available for the Fall 2012 Philadelphia ACS National Meeting. The CCG Excellence Awards have been created to stimulate graduate student participation in ACS COMP Division activities (symposia and poster sessions) at ACS National Meetings. Those eligible for a CCG Excellence Award are graduate students in good standing who present work within the COMP program, either in oral or poster format. Winners receive $1,150 to offset their travel expenses, as well as a copy of CCG's MOE (Molecular Operating Environment) software with a one-year license. They are also honored during a ceremony at the COMP Division Poster Session. Up to 5 awardees will be chosen on the basis of the quality and significance of the research to be presented, as well as the strength of the supporting letter and other materials. All graduate students of the Americas (North, South or Central) are encouraged to submit applications. Awards will be given only to those individuals making presentations, not co-authors. There is a limit of one CCG award application per research lab (PI). Previous winners are not eligible. To apply for an award for the ACS National Meeting in Philadelphia, PA Aug 19-23, 2012, a title and extended abstract of the work (no more than 2 pages), a two page CV, a personal statement (no more than 1 page) and a letter of support from the research advisor should be sent as a SINGLE pdf or text file to carlos.simmerling _._ gmail.com. Use the subject ACS CCG AWARD APPLICATION. You must include your last name at the beginning of the file name. Letters of support can be sent separately from the other materials but must still arrive by the deadline. The application deadline is 5pm EDT on Tuesday, April 3. Applicants will receive email confirmation of receipt of materials. If you do not receive confirmation by 1pm on April 5, please contact the organizer immediately by email (see below). In addition, you must submit your normal poster abstract to the "Chemical Computing Group Excellence Award" symposium on the ACS PACS system prior to the PACS deadline. Note that you MUST APPLY TWICE: email your application, and submit an abstract to PACS. Both must be submitted before their respective deadlines. Do not submit your PACS abstract to the standard poster session- it must be submitted for the CCG session or your application will not be considered. More information on awards offered by the ACS COMP division can be found on the web site at http://www.acscomp.org/Awards/index.html Carlos Simmerling Chair, ACS COMP Division Awards Committee Professor, Department of Chemistry Stony Brook University Stony Brook, NY 11794-3400 631-632-1336 carlos.simmerling _._ gmail.com HP Junior Faculty Award The ACS COMP HP Outstanding Junior Faculty Award program provides $1,000 to up to four outstanding tenure-track junior faculty members to present their work in COMP symposia at ACS National Meetings. The Awards are designed to assist new faculty members in gaining visibility within the COMP community. Award certificates and $1,000 prizes will be presented at the COMP Poster session. While special consideration will be given to Assistant Professors presenting work in the area of algorithm and methods development, applications for Outstanding Junior Faculty Awards are invited from all current tenure-track junior/untenured faculty (or equivalent positions in other institution types) who are members of ACS and the ACS Division of Computers in Chemistry. Postdoctoral researchers in transition to faculty appointments may also be considered. Selection criteria will include the novelty and importance of the work to be presented, CV of the applicant, as well as the level of Departmental support as indicated by the applicant's department Chair or Chair designee. To apply for an award for the ACS National Meeting in Philadelphia, PA Aug 19-23, 2012, a title and extended abstract of the work (no more than 2 pages), a complete CV (including ACS member number) and the letter of departmental support should be sent as a SINGLE pdf or text file to carlos.simmerling _._ gmail.com. Use the subject ACS HP AWARD APPLICATION. The departmental support letter can be sent separately if desired but must arrive by the deadline. You must include your last name at the start of the file name. The application deadline is 5pm EDT on Tuesday, April 3. Applicants will receive email confirmation of receipt of materials. If you do not receive confirmation by 1pm on April 5, please contact the organizer immediately by email. In addition, you must submit your normal poster abstract to the "Outstanding Junior Faculty Award" symposium on the ACS PACS system prior to the PACS deadline. Note that you MUST APPLY TWICE: email your application, and submit an abstract to PACS. Both must be submitted before their respective deadlines. Do not submit your PACS abstract to the standard poster session- it must be submitted for the HP session or your application will not be considered. Note that the award application is for the poster session. If you want to also give an oral presentation, you must submit a separate abstract to PACS for an oral presentation in a relevant session, in addition to the poster abstract in the award section (note that acceptance into the oral sessions is not guaranteed). Use a somewhat different title for the talk and poster. More information on awards offered by the ACS COMP division can be found on the web site at http://www.acscomp.org/Awards/index.html Carlos Simmerling Chair, ACS COMP Division Awards Committee Professor, Department of Chemistry Stony Brook University Stony Brook, NY 11794-3400 631-632-1336 carlos.simmerling _._ gmail.com High Perfomance Computing Peter Kollman Graduate Award in High Performance Computing to be awarded at the Fall 2012 Philadelphia ACS National Meeting. The ACS Peter Kollman Graduate Award in High Performance Computing has been created to provide supercomputer resources to outstanding students in the early stages of their graduate career, particularly for projects that need high performance computing resources for their chemistry-related project. Those eligible for the award are graduate students in good standing who are carrying out research in the broadly defined area of computational chemistry. Winners (or their adviser, if necessary) will be the Principal Investigator of a new account on the kraken Cray XT5 supercomputer at the National Institute of Computational Sciences (NICS), with an allocation of computing time to support the project. For information about kraken, see http://www.nics.tennessee.edu/computing-resources/kraken. Allocations will be determined based on the requested amount and consideration of resource availability. Up to 2 awardees will be chosen on the basis of: the significance of the project plan, the potential impact on the project of obtaining additional supercomputer resources, the qualifications of the student, and the strength of the supporting letter and other materials. Projects with modest computational needs that can be performed on individual machines or small clusters are not likely to be competitive. Application requirements include a title and extended abstract of the work (no more than 1 page), a two page CV, a brief letter of support from the research advisor, and a 1-2 page detailed computational plan indicating: computational resources already available for the project, the types of calculations to be performed, experience of the applicant with high performance computing, availability of software, justification of number and length of runs, parallel scaling data, and an estimate of the total time needed. Submit the application to carlos.simmerling _._ gmail.com as a SINGLE pdf or text file, and include your last name at the start of the file name. Use the subject ACS Kollman AWARD APPLICATION. There is a limit of one Kollman Award application per research lab (PI). Previous winners are not eligible. The application deadline is 5pm EDT on Tuesday, April 3. Applicants will receive email confirmation of receipt of materials. If you do not receive confirmation by 1pm on April 5, please contact the organizer immediately by email. Winners are encouraged but not required to present their work within the COMP program at the meeting, either in oral or poster format. If you want to present your work in an oral or poster presentation, you must also submit your abstract using the ACS PACS system, prior to the PACS deadline. Application for the supercomputing award does not constitute an application for a presentation. More information on awards offered by the ACS COMP division can be found on the web site at http://www.acscomp.org/Awards/index.html Carlos Simmerling Chair, ACS COMP Division Awards Committee Professor, Department of Chemistry Stony Brook University Stony Brook, NY 11794-3400 631-632-1336 carlos.simmerling _._ gmail.com From owner-chemistry@ccl.net Mon Mar 12 21:15:00 2012 From: "Joseph Katigbak jkatigba/./stevens.edu" To: CCL Subject: CCL: CASSCF does not produce spin densities Message-Id: <-46467-120312133738-21223-GgQGGE73fv3xAgOALoDHjA[*]server.ccl.net> X-Original-From: "Joseph Katigbak" Date: Mon, 12 Mar 2012 13:37:28 -0400 Sent to CCL by: "Joseph Katigbak" [jkatigba{:}stevens.edu] Hello, I am trying to determine the hyperfine coupling constants of some nitrosyl compounds using a high level Multiconfigurational/Multireference method like CASSCF. After running a CAS calculation using ROHF molecular orbitals as guesses, I got energy convergence for my compounds. However i noticed that the spin densities weren't being printed out (I was looking specifically for the Isotropic Fermi contact coupling). I have been told that CASSCF implements a restricted SCF colution and therefore does not generate a spin density. However I know from the literature that there are several papers on iron nitrosyl systems that use CASSCF and have spin densities. Is there any way for me to get the spin densities/Fermi contact coupling term? or am i just doing it wrong? Thank you very much :D -J. Katigbak From owner-chemistry@ccl.net Mon Mar 12 21:50:00 2012 From: "Kira A Armacost kza0004#%#auburn.edu" To: CCL Subject: CCL: PCA using JMP from Amber .dat files Message-Id: <-46468-120312153256-31733-pH/YGJAQbWXcFxQLiDZ8qQ###server.ccl.net> X-Original-From: "Kira A Armacost" Date: Mon, 12 Mar 2012 15:32:54 -0400 Sent to CCL by: "Kira A Armacost" [kza0004=auburn.edu] I'm trying to perform PCA using ptraj in Amber Tools from Amber 11. I've been able to get a .dat file with the eigenvectors and eigenvalues. I am wondering if these .dat files can be uploaded into JMP for further use with PCA? I'm able to upload them, but am running into an error with jmp because there is no headline for each column from the .dat file. Thank you! From owner-chemistry@ccl.net Mon Mar 12 22:25:01 2012 From: "Hans De Winter hans * silicos-it.com" To: CCL Subject: CCL:G: Open source tools from Silicos-it Message-Id: <-46469-120312165025-32188-dJ8a2gwrjCrNKZf9eB1NGQ(_)server.ccl.net> X-Original-From: "Hans De Winter" Date: Mon, 12 Mar 2012 16:50:23 -0400 Sent to CCL by: "Hans De Winter" [hans{:}silicos-it.com] Dear, Silicos-it is pleased to announce its new website (www. silicos-it.com) from which 5 open source packages (LGPL license) can be downloaded: - Filter-it is a program for filtering molecules with unwanted properties out of a set of molecules. The program comes with a number of pre-programmed molecular properties that can be used for filtering. - Strip-it is a tool to extract molecular scaffolds according predefined rules. - Align-it is a pharmacophore-based tool to align small molecules. The tool is based on the concept of modeling pharmacophoric features by Gaussian 3D volumes instead of the more common point or sphere representations. The smooth nature of these continuous functions has a beneficent effect on the optimisation problem introduced during alignment. - Shape-it is a shape-based alignment tool by representing molecules as a set of atomic Gaussians. The software is based on the method described by Grant and Pickup (J. Phys. Chem. 1995, 99, 3503). - Som-it has been developed with the purpose to analyse R-generated SOM maps derived from extreme large datasets. The current package comprises a single tool for the projection and analysis of self-organising maps that were generated using R. The first four tools are build on top of Open Babel, while Som-it is a tool to be used in combination with R. With kind regards, Hans www. silicos-it.com