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Computational chemistry software sources

In this section, we present data from two other sources of literature data on computational chemistry software usage. As described earlier, one is CAS s... [Pg.342]

A FORTRAN program to do EH calculations can be obtained from ftp // ccl.osc.edu/pub/chemistry/software/SOURCES/FORTRAN/EHT by anonymous ftp. You can do single-point EH calculations on the Internet at lacebark.ntu.edu.au/ demo3/ (which is part of the Australian Computational Chemistry via the Internet Project). You input the molecular geometry using a Z-matrix (Section 15.16) after typing the last line of the Z-matrix, you must hit the Enter key twice. [Pg.654]

In order to balance public domain science with a high quality commercial software product it has been necessary for us to reimplement almost every aspect of computational chemistry embodied in HyperChem. All HyperChem source code is written in C or C-t-t, specified, designed, and implemented by Hyper-Chem s developers. We have stood on the scientific shoulders of giants, but we have not used their FORTRAN code Thus, although we have had access to MOPAC and other public domain codes for testing and other purposes, HyperChem computes MINDO, MNDO, and AMI wave functions, for example, with HyperChem code, not MOPAC code. We have made the effort to implement modern chemical science in a modern software-engineered product. [Pg.158]

An updated, greatly enlarged compendium of software for molecular modeling appears as the Appendix. Programs that run on personal computers, minicomputers, workstations, mainframes, and supercomputers are listed together with some of their features. Telephone numbers and addresses of the vendors and/or developers are provided. To our knowledge, this is the most complete listing of sources of software for computational chemistry anywhere. [Pg.279]

A second smaller source of data on software usage is another database file available from the Chemical Abstracts Service. The file CJWILEY covers the full text of polymer journals (Table 3) published by John Wiley Sons. CJWILEY lists 8775 articles published in the seven-year period 1987—1993. Unfortunately, CJWILEY does not include Wiley s Journal of Computational Chemistry. By comparing findings from CJWILEY to the CJACS results, however, one can ascertain whether there are different patterns for modeling polymers versus modeling molecules in general. [Pg.321]

Finally, we address a widely held opinion—that the growing commer-ciality of software for computer-aided chemistry would be the death knell of QCPE. This small, but important organization at Indiana University has been the mainstay since the early 1960s for distributing donated software at nominal cost to users all over the world. Most of the software is distributed as source code, which is rare among the commercial vendors. [Pg.341]


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See also in sourсe #XX -- [ Pg.5 , Pg.2975 ]




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