QCPE Quantum Chemistry Program

QCISD(T) 207, 208 QCPE (Quantum Chemistry Program Exchange) 173 QM/MM model 262 QSAR (Quantitative Structure and Activity Relations) 56 QST (Quadratic Synchronous Transit)... 

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. 

U. C. Singh and P. A. KoUman, Gaussian80 (UCSE), Quantum Chemistry Program Exchange, Prog. 446 QCPE Bull 2, 121 (1982) U. C. Singh and P. A. KoUman,/ Comp. Chem. 7, 718 (1986). 

J. M. Blaney, G. M. Ctippen, A. Deating, andj. S. Dixon, DGEOM, Program 590 QCPE Bull 10, (1990), avaUable from Quantum Chemistry Program Exchange, Indiana Urdversity, Bloomington, Ind. 

Boyd DB. Profile of computer-assisted molecular design in industry. Quantum Chemistry Program Exchange (QCPE) Bulletin 1985 5 85-91. 

Matta, C. F. FRAGDIP01 Department of Chemistry Indiana University Bloomington, 2001 Program No. QCMP201, Quantum Chemistry Program Exchange http //qcpe.chem. 

The major source for programs is Quantum Chemistry Program Exchange (QCPE), Department of Chemistry, Indiana University, Bloomington, IN 47405. 

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. 

D. S. Stephenson, G. Binsh, DNMR5, Quantum Chemistry Program Exchange QCPE 365. Modified by ... 

The computer program package MOPAC contains - MINDO/3, MNDO, AMI and PM3 [J.J.P. Stewart, MOPAC - 7.0 A semi-empirical Molecular Orbital Program, Program No 455, Quantum Chemistry Program Exchange (QCPE), Indiana University, Bloomington, IN 47405 USA],... 

Quantum Chemistry Program Exchange (QCPE), Bloomington, IN. 

Sharafl-Ozeri, S., Muszkat, K. A. program CONFI, QCPE 334, Quantum Chemistry Program Exchange, Indiana University, Bloomington 1977... 

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). 

J. L. Pascal-Ahuir, E. Silla, J. Tomasi, R. Bonaccors, GEPOL, QCPE Program No. 554, Quantum Chemistry Program Exchange Center, Bloomington Indiana, 1987. 

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