Ohio Supercomputer Center

This book grew out of a collection of technical-support web pages. Those pages were also posted to the computational chemistry list server maintained by the Ohio Supercomputer Center. Many useful comments came from the subscribers of that list. In addition, thanks go to Dr. James F. Harrison at Michigan State University for providing advice born of experience. 

Support by the Division of Astronomical Sciences of the National Science Foundation is gratefully acknowledged. The model calculations were performed on the Cray YMP8 computer of the Ohio Supercomputer Center we are grateful for the award of time on this machine. 

We are grateful to the U. S. Department of Energy and Ohio Supercomputer Center for the financial support, and to Drs. Ricardo Campos Ramos, Jae-Kwang Lee, William G. Kofron, and Serguei Patchkovskii for their contributions to the work described in this chapter. 

This work was supported by a grant from the U.S. National Science Foundation (NSF CHE-9873815) and by the Spanish DGI/MCyT (project no. BQU-2003-01251). The authors gratefully acknowledge this support, as well as the computational support provided by the Ohio Supercomputer Center. The authors would also like to thank the American Chemical Society and John Wiley and Sons, Inc. for permission to reprint figures and tables. 

We gratefully acknowledge National Science Foundation for support of this work, and the Ohio Supercomputer Center for resources needed to perform the calculations reported here. 

We gratefully acknowledge support for this research from the Division of Chemical Sciences, U.S. Department of Energy (Grant DE-FG02-86ER13529 to BEB), from Los Alamos National Laboratory, and from the Ohio Supercomputer Center and the Environmental Molecular Sciences Laboratory at Pacific Northwest National Laboratory for grants of computer time. 

A rough sense of the size of the field of computational chemistry can be gained from an observation of an electronic mail network, called the Computational Chemistry List, which went into operation on January 11, 1991, at the Ohio Supercomputer Center. The list was created as a means of providing computational chemistry researchers an opportunity to exchange information and experience. Within a year, the list had 871 direct subscribers in 30 different countries, although because of the use of electronic-mail exploders at numerous institutions, the true number may have been well above 1000. Clearly, computational chemistry had caught on. 

J. K. Labanowski (Ohio Supercomputer Center, Columbus, Ohio), personal communication, 27 February 1992. 

Respondents to a question posed by LMB on the Ohio Supercomputer Center electronic bulletin board suggested many of the references for this chapter. We also thank Dr. James T. Metz and Professor Kenneth B. Lipkowitz for many helpful suggestions on the manuscript. 

Recently, as the task force was deliberating, the question of whether such a journal should be created was posed to a larger audience of computational chemists. The task force was well aware of its obligation to solicit the opinions of the wider community of computational chemists. Comments on the proposal of a new journal were invited by a member of the task force, George W. A. Milne, editor of the ACS Journal of Chemical Information and Computer Science. He posted a request for input on the Ohio Supercomputer Center computational chemistry electronic bulletin board. This forum has an international audience of over 1000 scientists interested in computational chemistry. In addition, at least one other survey was done in-house at a pharmaceutical company where molecular modeling is being used by over 100 scientists. 

The authors work on PCMs has been supported by the National Science Foundation (grant nos. CHE-0748448 and CHE-1300603, to J.M.H.], through an Ohio State Presidential Fellowship (to A.W.L.), and through generous allocations of computing time from the Ohio Supercomputer Center (project nos. PAS-0291 and PAA-0003). 

S. Durell, E. Gross and J. Labanowski, Biophys1cs Program and Dept, of Biochemistry, The Ohio State University, Columbus, Ohio, USA, 43210 and The Ohio Supercomputer Center, Columbus, Ohio, USA, 43212. 

P and C1. The Dunning cc-pVDZ basis set was placed on all atoms. Only pJ(P-P) coupling constants are reported in this paper. The EOM-CCSD calculations were performed using ACES II [55] on the IBM Cluster 1350 (Glenn) at the Ohio Supercomputer Center. 

Acknowledgments This work was carried out with financial support from the Ministerio de Educacion y Ciencia (Project No. CTQ2012-35513-C02-02) and Comunidad Autonoma de Madrid (Project MADRISOLAR2, ref S2009/PPQ1533). Thanks are given to the Ohio Supercomputer Center for its continued support and to the CTI (CSIC). This paper is dedicated in memory of Shi Shavitt, mentor, colleague, and friend. 

Simulation by M. Mondello, Hyung-Jin Yang and R. J. Roe at the University of Cincinnati using the Cray Y-MP at the Ohio Supercomputer Center. 

M.D. thanks R.M. Pitzer for his hospitality during two stays at die Ohio State University. The computer time granted by the Ohio Supercomputer Center and the financial support of the Deutsche Forschungsgemeinschaft is gratefully acknowledged. Last but not least M.D. thanks A. Nicklass for useful hints concerning during the preparation of the manuscript. 

This article is the outgrowth of a talk given at the Symposium on Ab Initio Quantum Chemical Software for Supercomputers organized by the Ohio Supercomputer Center, September 7, 1989. 

There are many Gopher sites around the world, mostly at universities and government laboratories. A few Gopher sites of particular interest to computational chemists include those at the Ohio Supercomputer Center maintained hy Dr. Jan K. Labanowski and colleagues (infomeister.osc.edu), at the American Chemical Society headquarters in Washington, DC (acsinfo.acs.org), and at Northern Illinois University maintained by Dr. Steven M. Bachrach (hackberry.chem.niu.edu). 

Oakridge National Laboratory Ohio Supercomputer Center... 

Cornell Theory Center National Center for Atmospheric Research National Center for Supercomputing Applications Ohio Supercomputer Center Pittsburgh Supercomputing Center San Diego Supercomputer Center 607-254-8610 303-497-1225 217-244-0072 614-292-9248 412-268-6350 619-534-5000 consult ctc.edu scdinfo ncar.ucar.edu consult ncsa.uiuc.edu osdnfo oscedu remarks psc.edu consult sdsc.edu... 

ORTEP-for Mac Ohio Supercomputer Center 1224 Kinnear Road Columbus, OH 43212-1163, U.S.A. 

It should be pointed out that C EN is only one forum in which jobs for computational chemists are advertised. International science magazines, magazines of the chemical societies of other nations, electronic archives (such as that maintained at the Ohio Supercomputer Center), and employment agencies are other sources of information about available positions. In addition, personal contacts through professors may be the most common way some universities and companies find and hire new scientists. 

Molecular Graphics and Modelling Society National Center for Atmospheric Research National Institute of Standards and Technology National Institutes of Health National Library of Medicine National Science Foundation North Carolina Supercomputing Center Oakridge National Laboratory Ohio Supercomputer Center... 

Of interest to computational chemists are several electronic bulletin boards. As already mentioned, the bulletin board called the Computational Chemistry List (CCL), which is administered from the Ohio Supercomputer Center (OSC), is devoted to computational chemistry in general. It is one of the largest and busiest with sometimes 10-20 messages per day. Messages posted on the CCL go out to more than 2000 addresses in more than 40 countries. The CCL has served as a forum for questions and discussion about all aspects of computational chemistry. The CCL was started in 1991 by Dr. Jan K. La-banowski and has been a free and valuable service to the conununity of computational chemists. Currently, the list is aiming to become financially self-supporting. 

Acknowledgments The authors would like to thank Professor S. R. Elliott for many helpful suggestions. This work was supported by the Army Research Office under Grant No W91 INFl 110358. This work was also supported in part by an allocation of computing time from the Ohio Supercomputer Center. 

---