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MOPAC Manual: A General Molecular Orbital Package.

ADA172484

Publication Date	1986
Personal Author	Stewart, J. J.
Page Count	158
Abstract	MOPAC is a general-purpose, semi-empirical molecular orbital program for the study of chemical reactions involving molecules, ions, and linear polymers. It implements the semi-empirical Hamiltonians MNDO, AM1 and MINDO/3 and combines the calculations of vibrational spectra, thermodynamic quantities, isotopic substitution effects, and force constants in a fully integrated program. Elements parameterized at the MNDO level include H, Li, Be, B, C, N, O, F, Al, Si, P, S, Cl, Cr, Ge, Br, Sn, Hg, Pb, and I. Within the electronic part of the calculation, molecular and localized orbitals excited states up to sextets, chemical bond indices, charges, etc. are computed. Both intrinsic and dynamic reaction coordinates can be calculated. A transition-state location routine and two transition-state optimizing routines are available for studying chemical reactions.
Keywords	Computer programs Molecular orbitals Quantum chemistry Chemical reactions Hamiltonian functions Mindo molecular orbitals Chemical elements Molecular states Excitation Transitions Manuals Computations Vibrational spectra Constants Ions Linear systems Polymers Chemical bonds Coordinates Dynamics Response Integrated systems Molecules Isotopes Substitutes Thermodynamic properties MINDO(Modified Intermediate Neglect of Differential Overlap) MNDO(Modified Neglect of Differential Overlap)
Source Agency	Non Paid ADAS
NTIS Subject Category	99F - Physical & Theoretical Chemistry
Corporate Authors	Frank J. Seiler Research Lab., United States Air Force Academy, CO.
Document Type	Technical Report
Title Note	Technical rept.
NTIS Issue Number	198701

MOPAC Manual: A General Molecular Orbital Package.

MOPAC Manual: A General Molecular Orbital Package.
ADA172484

Publication Date	1986
Personal Author	Stewart, J. J.
Page Count	158
Abstract	MOPAC is a general-purpose, semi-empirical molecular orbital program for the study of chemical reactions involving molecules, ions, and linear polymers. It implements the semi-empirical Hamiltonians MNDO, AM1 and MINDO/3 and combines the calculations of vibrational spectra, thermodynamic quantities, isotopic substitution effects, and force constants in a fully integrated program. Elements parameterized at the MNDO level include H, Li, Be, B, C, N, O, F, Al, Si, P, S, Cl, Cr, Ge, Br, Sn, Hg, Pb, and I. Within the electronic part of the calculation, molecular and localized orbitals excited states up to sextets, chemical bond indices, charges, etc. are computed. Both intrinsic and dynamic reaction coordinates can be calculated. A transition-state location routine and two transition-state optimizing routines are available for studying chemical reactions.
Keywords	Computer programs Molecular orbitals Quantum chemistry Chemical reactions Hamiltonian functions Mindo molecular orbitals Chemical elements Molecular states Excitation Transitions Manuals Computations Vibrational spectra Constants Ions Linear systems Polymers Chemical bonds Coordinates Dynamics Response Integrated systems Molecules Isotopes Substitutes Thermodynamic properties MINDO(Modified Intermediate Neglect of Differential Overlap) MNDO(Modified Neglect of Differential Overlap)
Source Agency	Non Paid ADAS
NTIS Subject Category	99F - Physical & Theoretical Chemistry
Corporate Authors	Frank J. Seiler Research Lab., United States Air Force Academy, CO.
Document Type	Technical Report
Title Note	Technical rept.
NTIS Issue Number	198701