The Quantum Chemistry Program Exchange

Note MM-i- is derived from the public domain code developed by Dr. Norm an Allinger, referred to as M.M2( 1977), and distributed by the Quantum Chemistry Program Exchange (QCPE). The code for MM-t is not derived from Dr. Allin ger s present version of code, which IS trademarked MM2 . Specifically. QCMPOlO was used as a starting point Ibr HyperChem MM-t code. The code was extensively modified and extended over several years to include molecular dynamics, switching functuins for cubic stretch terms, periodic boundary conditions, superimposed restraints, a default (additional) parameter scheme, and so on. 

Source code for the early packages such as POLYATOM, HONDO and GAUS-SIAN70 are still available from the Quantum Chemistry Program Exchange, for... 

Through the addition of automated spectrum input on instrument-based computers, automated rule generation, and automatic tracing of decision rules, PAIRS has been enhanced to be an even more valuable tool for the spectroscopist. PAIRS is available for distribution from the Quantum Chemistry Program Exchange, Indiana University, Bloomington, IN 47405 (Catalog No. QCPE 497). 

DRAW. Like MOP AC, DRAW is public domain software. Copies can be obtained from the Quantum Chemistry Program Exchange (QCPE) at the University of Indiana. DRAW allows the data input and output to be represented graphically. Because of the difficulty in assembling a valid Z—matrix, DRAW has been provided with an editor which allows a user to see how the geometry of the system changes as the coordinates are changed. 

Computer programs for the HMO, EH, PPP, CNDO, INDO, MINDO, and ab initio SCF MO methods can be obtained from the Quantum Chemistry Program Exchange, Chemistry Department, Indiana University, Bloomington, Indiana, 47401. 

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). 

Computational chemists deal with information. We use computers to calculate numbers and compare our numbers to experimental data, when available. To perform our calculations we need computer programs. In the realm of programs, one of the great boons to theoretical and computational chemists, especially in the earlier days of the field, was the Quantum Chemistry Program Exchange (QCPE). 

Kleier, D. A., and Binsch, G. and available from the Quantum Chemistry Program Exchange at Indiana University, Bloomington, IN. 

Applications and reviews of commercial software packages often appear in J. Chem. Educ. and in Reviews of Computational Chemistry. A variety of programs are available at modest cost from J. Chem. Educ. Software and from the Quantum Chemistry Program Exchange, Department of Chemistry, Indiana Univ., Bloomington, IN 47405. 

The Quantum Chemistry Program Exchange QCPEf was an early attempt to formalize the distribution of quantum chemistry software. It was created in 1962 by H. Shull ay Indiana University and offered a small collection of some 33 pieces of software. 

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