From owner-chemistry@ccl.net Wed Sep 25 09:00:00 2013 From: "Frank Neese Frank.Neese_-_cec.mpg.de" To: CCL Subject: CCL: New ORCA version 3.0.0 released Message-Id: <-49199-130925084643-22002-6n6wftz2z9QioLgBgjAIWw%server.ccl.net> X-Original-From: Frank Neese Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="ISO-8859-15"; format=flowed Date: Wed, 25 Sep 2013 14:46:33 +0200 MIME-Version: 1.0 Sent to CCL by: Frank Neese [Frank.Neese-.-cec.mpg.de] Dear CCLers, We are proud to announce that today version 3.0.0 of the ORCA electronic structure package was released and is available for download at http:///www.cec.mpg.de/downloads. We have worked very hard on this version and as a result the program has many new features as well as overall improved single- and multicore performance and stability. It is probably fair to say that with this release the program has definitely come of age and is an efficient large scale tool for general computational chemistry applications. The ORCA user community has now grown to about 15000 users worldwide and we have a very active user forum at http://www.cec.mpg.de/forum/portal.php. We offer free of charge for academic users and we of course hope that with this major new release ORCA will find even more acceptance in the computational chemistry user community. As always, we kindly ask our academic users to cite our original papers as a return for our efforts to make the program available since this will ensure that we will have ressources available to continue development of the program. Specific highlights of the new release are: - Improved efficiency in integral evaluation and digestion. Many thanks to Ed Valeev for all his hard work on the improved libint 2.0 library! - Improved parallelization, in particular for RI-DFT calculations. - The DLPNO-CCSD(T) near linear scaling local correlation method. It has led to the first CCSD(T) level calculation on an entire protein. - Explicitly correlated (F12) MP2 and coupled cluster methods using several approximations to boost the efficiency (They also work together with DKH/ZORA, COSMO etc.). Again many thanks for Ed Valeev for his countless contributions to this project. - Efficient analytic frequencies for RI-DFT, hybrid DFT, Hartree-Fock and MP2 (also featuring QM/MM Hessians, ECPs, DKH/ZORA, van der Waals corrections etc., COSX and RI approximations). - Interface to the large-scale DMRG program "BLOCK" developed by Garnet Chan and co-workers. it can be used together with the CASSCF module of ORCA. Many thanks to Garnet and his team! - The "HF-3c" method by Grimme and co-workers is a slightly parametrized Hartree-Fock variant that can be applied to very large systems and can achieve stunning accuracy. - Nonlocal van der Waals corrections have been implemented by the Grimme group. Many thanks to Stefan and his team for all of their wonderful contributions to ORCA and in particular its DFT functionality - A range of modern functionals, including M06-2X, have been implemented by the Grimme group making use of the XFun library by Ulf Ekstroem - many thanks! - Range corrected hybrid functionals have been implemented by the Grimme group - Coupled cluster densities and new coupled cluster methods like orbital optimized and Brueckner coupled cluster methods. - EOM-CCSD excitation energies for closed-shell systems. - MP2 electric and magnetic response properties (but no NMR yet). - A fully self consistent CASSCF method with spin-orbit coupling has been developed - The ROCIS module features a new approach to the calculation of complicated X-ray absorption spectra that are dominated by spin-orbit and multiplet effects - Natural transition orbital analysis for TD-DFT excited states. - Effective Hamiltonian (infinite order) extraction of EPR parameters > from QDPT calculations using MRCI and CASSCF/NEVPT2. - The RIJCOSX-SCS-MP3 method. - Removal of near linear dependencies in the orbital basis set. - Improved overlap fitted COSX approximation. - Geometric counterpoise correction. - Finite nucleus for relativistic single point calculations. - Finite temperature SCF calculations and correct gradients. - Improved picture change theory for DKH magnetic property calculations. - Extended correlation energy extrapolation schemes making use of of LPNO methods. - Interface to NBO 6.0 and AIM. ORCA 3.0.0 is available in parallel versions on Linux, Apple Mac OSX and even in parallel form for 64 bit Microsoft Windows. We are deeply indebted to our co-workers, students and collaborators who have contributed their enthusiasm, insight, knowledge and expertise to bring this project to the current stage. Enjoy the program! Frank Neese & Frank Wennmohs on behalf of the ORCA development team and the department of molecular theory and spectroscopy at the Max Planck institute for Chemical Energy Conversion. From owner-chemistry@ccl.net Wed Sep 25 12:31:00 2013 From: "Raam Chemistry ramchemistry2011 ~ gmail.com" To: CCL Subject: CCL:G: How to define HOMO and LUMO values for open shell system Message-Id: <-49200-130925122948-956-Z9TJZpS2khAePrFFiXvhmg(!)server.ccl.net> X-Original-From: "Raam Chemistry" Date: Wed, 25 Sep 2013 12:29:47 -0400 Sent to CCL by: "Raam Chemistry" [ramchemistry2011[a]gmail.com] Dear All, I am doing open shell calculation for metal system using Gaussian 09 software. I could see in the output, it has the MOs like this: Alpha occ. Eigenvalues and Beta occ. eigenvalues. For this case, which value I have to take for HOMO, LOMO and how to define the HOMO-LUMO gap of this system? Your help will be highly appreciated. Thanks in advance. Yours Sincerely, Raam From owner-chemistry@ccl.net Wed Sep 25 13:28:00 2013 From: "carlos simmerling carlos.simmerling()stonybrook.edu" To: CCL Subject: CCL: November 11 deadline for ACS COMP Division Awards for Spring 2014 meet Message-Id: <-49201-130925131902-22744-yj41I0he3mUeXjdJN4yGkQ[-]server.ccl.net> X-Original-From: "carlos simmerling" Date: Wed, 25 Sep 2013 13:19:00 -0400 Sent to CCL by: "carlos simmerling" [carlos.simmerling\a/stonybrook.edu] Please forward this information to any relevant research labs or email lists. Applications are open for 3 types of awards from the ACS Division of Computers in Chemistry, to be awarded at the Spring 2014 national meeting in Dallas. The deadline is 5pm EDT Monday, Nov 11, 2013. 1) CCG Research Excellence award (graduate students) 2) OPENEYE Outstanding Junior Faculty Award (tenure-track Assistant Professors) 3) Peter Kollman Graduate Award in High Performance Computing CCG Research Excellence student travel award stipends are available for the Spring 2014 Dallas 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. Previous winners are not eligible. To apply for an award for the ACS National Meeting in Dallas, March 16-20, 2014, 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 file to carlos.simmerling *o* stonybrook.edu. Use the subject ACS CCG AWARD APPLICATION. The file name is important - you must use your family name as the beginning of the file name (ie myname.CCGapplication.pdf, where myname is your family name). Letters of support can be sent separately from the other materials but must still arrive by the deadline and have the applicant's last name at the start of the file name. Applications that do not follow these rules cannot be considered. The application deadline is 5pm EDT on Monday, Nov 11. Applicants will receive email confirmation of receipt of materials. If you do not receive confirmation by midnight Nov 13, please contact the organizer immediately by email (see below). In addition, you must also submit your normal poster abstract on the ACS PACS system under the "Chemical Computing Group Excellence Award" symposium, prior to the PACS deadline. Note that you MUST APPLY TWICE: email your complete application, and submit a standard abstract to PACS. Both must be submitted before their respective deadlines. Do not submit your PACS abstract to the standard poster session- use only the CCG session. More information on awards offered by the ACS COMP division can be found on the web site at http://web2011.acscomp.org/awards. OPENEYE Junior Faculty Award The ACS COMP OPENEYE 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 Dallas, March 16-20, 2014, a title and extended abstract of the work (no more than 2 pages), a complete CV (including your ACS member number and confirmation that you are a member of the ACS COMP division) and the letter of departmental support should be sent as a SINGLE pdf or text file to carlos.simmerling *o* stonybrook.edu. Use the subject ACS OPENEYE AWARD APPLICATION. The file name is important - you must use your family name as the beginning of the file name (ie myname.OpenEyeapplication.pdf, where myname is your family name). Letters of support can be sent separately from the other materials but must still arrive by the deadline and have the applicant's last name at the start of the file name. Applications that do not follow these rules cannot be considered. The application deadline is 5pm EDT on Monday, Nov 11. Applicants will receive email confirmation of receipt of materials. If you do not receive confirmation by midnight Nov. 13, please contact the organizer immediately by email. In addition, you must also submit your normal poster abstract on the ACS PACS system under the "Outstanding Junior Faculty Award" symposium, prior to the PACS deadline. Note that you MUST APPLY TWICE: email your complete application, and submit a standard 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 OPENEYE 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 High Perfomance Computing Peter Kollman Graduate Award in High Performance Computing to be awarded at the Spring 2014 Dallas 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. Award winners are 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 *o* stonybrook.edu as a SINGLE pdf or text file. Use the subject ACS Kollman AWARD APPLICATION. The file name is important - you must use your family name as the beginning of the file name (ie myname.Kollmanapplication.pdf, where myname is your family name). Letters of support can be sent separately from the other materials but must still arrive by the deadline and have the applicant's last name at the start of the file name. Applications that do not follow these rules cannot be considered. 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 Monday, Nov 11. Applicants will receive email confirmation of receipt of materials. If you do not receive confirmation by midnight Nov. 13, 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 carlos.simmerling *o* stonybrook.edu