QCPE

Quack M and Sutcliffe E 1986 Program 515. URIMIR unimolecular reactions induced by monochromatic infrared radiation QCPE Bull. 6 98... 

C. W. Gear, Numerical Initial Value Problems in Ordinary Differential Equations, Prentice-HaU, Englewood Cliffs, NJ, 1971 Gear Algorithm, QCPE Program No. QCMP022. 

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. 

Academic and other nonprofit institutions can get MM3 from qcpe.chem.indiana. edu. The commercial source is Tripos Inc., 1699 South Hanley Road, St. Louis, MO 63144. For resources on MM3 and MM4 see references 1-3 in Langley, C. H. and Allinger, N. L., J. Phys. Chem. 2003, 107, 5208-5216. 

Price category student, individual Platforms varies from one program to the next Contact information QCPE... 

DGEOM distance geometry program QCPE (UCSE/DuPont)... 

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. 

Lipkowitz KB, Boyd DB, editors. A tribute to the halcyon days of QCPE. In Reviews in Computational Chemistry, Vol. 15. New York Wiley-VCH, 2000. p. v-xi. 

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

MM3(1992), QCPE, Creative Arts Building 181, Indiana University, Bloomington, IN 47405, USA... 

R. Dovesi, C. Pisani, C. Roetti, M. Causa and V.R. Saunders, Crystal 88, Program N°577, QCPE, Indiana University, Bloomington, 1989. 

After having described molybdenum trioxide, we intend to specify the best finite clusters allowing to represent each of the (010), (001) and (100) faces in order to study surface properties such as energy and electronic distribution. For this purpose, the evolution of the electronic properties will be studied as a function of the cluster size and referred to the results of an EHT - band calculation [12] all calculations have been made with QCPE programs [13,14] and Hoffmann parameters [15],... 

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

J. J. P. Stewart, Mopac 7.0. Technical Report, QCPE, University of Indiana,... 

Stewart, J. J. P. 1990, MOPAC Version 6.00, QCPE 455, Frank J. Seiler Research Laboratory, US Air Force Academy, CO. 

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