Quantum Chemistry Program, Exchange

Hays E F and Allen L C 1970 Mole. A system for quantum chemistry I. General description Int. J. Quantum Chem. S 3 715-25 Hehre W J, Lathan W A, Ditchfieid R, Newton M D and Popie J A 1971 Program No 236 (Bloomington, IN 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. 

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. 

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

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

Stewart HP. MOPAC A semiempirical molecular orbital program. Quantum Chemistry Program Exchange, 1983. Prog. 455. 

Gausfit, M. Herman, R.E. Stanton, Quantum Chemistry Program Exchange, 11, 237, (1973)... 

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

J.P. CHANDLER, SUBROUTINE STEPIT PROGRAM 66.1, QUANTUM CHEMISTRY PROGRAM EXCHANGE, INDIANA UNIVERSITY, BLOOMINGTON INDIANA. 

Chandler, J. P. Subroutine STEPIT Program 66.1, Quantum Chemistry Program Exchange, Indiana University, Bloomington, Indiana. 

Martinez, M. R., "Estimation of Gas-Phase Thermodynamic Parameters," Quantum Chemistry Program Exchange, Program 244 (1974). 

Quantum Chemistry Program Exchange Catalog, Chemistry Department, Indiana University, Bloomington, IN 47001. Berkert, U. Allinger, N. L. "Molecular Mechanics , ACS Monographs Washington, D. C., 1982. 

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). 

Quantum Chemistry Program Exchange Catalog, Indiana University Chemistry Department. 

Green S. H. and Gordon R. G. (1974). POTLSVRF A program to compute the interaction potential energy surface between a closed-shell molecule and an atom. Quantum Chemistry Program Exchange No. 251, Indiana University. 

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 ... 

Funke, P.T. Selzer, R.B. Levlnstone, A.R. "FACTANL-Target Transformation Factor Analysis," Quantum Chemistry Program Exchange,... 

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