Quantum Chemical Program Exchange

J. P. Chandler, Quantum Chemical Program Exchange Program No. 307 (SIMPLEX), 1965. 

Quantum Chemical Program Exchange (QCPE), Creative Arts Bldg. 181, Indiana University, 840 State Hwy. 46 Bypass, Boomington, IN 47405, USA... 

Stewart, J.J.P. Mopac, a semi-empirical molecular orbital program. Quantum Chemical Program Exchange No. 455, 1983... 

To aid in the analysis of NMR spectra, computer programs have been developed which solve the nuclear-spin secular equation.12 The input to these programs is the observed spectral data and initial guesses for the chemical shifts and coupling constants by an iterative process, accurate parameters are calculated. Programs are available from the Quantum Chemistry Program Exchange (Section 1.21). 

Gilbert,R.G. Program FALLOFF. Quantum Chemistry Program Exchange, Section IX Chemical Reactions, 460., 1988... 

W. D. Hinsberg and F. A. Houle, MSIMPC v2.0, an Interactive Discrete Chemical Mechanism Simulator for the IBM PC, Program No. QCMP 069, Quantum Chemistry Program Exchange, Indiana University, Bloomington, Indiana 47405. 

Many types of quantum-chemical computer programs are available from Quantum Chemistry Program Exchange, Chemistry Department. Indiana University, Bloomington, Indiana 47401. On the Internet at http //www.QCPE.Indiana.edu/... 

Base WL, Duchovic RJ, Bu X, Komomicki A, Lim KF, Lu DB, Peslherbe GB, Swamy KN, VandeLinde SR, Varandas A, Wang B, Wolf RJ (19%) VENUS% a general chemical dynamics computer program. Quantum Chem Program Exchange 16 671... 

In about 1972, the fruit of these efforts, the first version of Gaussian, was made available to the chemical community via the Quantum Chemistry Program Exchange at Indiana University (Bloomington, IN). It was registered... 

Another attempt to formalize the distribution of software for atomic and molecular physics is the journal Computer Physics Communications which published both scientific papers and computer programs. The first issue of this journal appeared in 1969 with an article by Roberts25 on The publication of scientific FORTRAN programs , which aimed to encourage the exchange of ideas embedded in computer codes. In spite of the continued success of this journal, it has nevertheless has to be observed that none of the quantum chemical packages mentioned in our preamble or indeed similar packages have been published via this mechanism. 

The need to establish more effective mechanisms for collaboration has become evident in our previous work under eu cost Action d9. Therefore, in parallel with further development of accurate multireference quantum chemical methods, we decided to investigate the use of web-based and internet tools for remote scientific collaboration. In the past, some of the participants have exchanged data, draft manuscripts and the like by e-mail, supplemented by occasional correspondence by post and face-to-face meetings. By exploring alternative mechanisms, in particular, real-time collaboration procedures, we aim to establish a more productive environment. This includes remote execution of computer programs, the use of web-based interfaces for remote collaboration. The intention has been to use only a publicly accessible and user-friendly software for making the expertise accumulated in this project profitable for national and international collaborations in other domains of chemistry and physics. 

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