MOPAC 2002

The MOPAC program of CambridgeSoft webpage http //www.camsoft.com... [Pg.2199]

Stewart, J.J.P. MOPAC A Sem iem pirical Molecular Orbital Program../. Computer-Aided Molecular Design 4 1-105, 1990. [Pg.4]

Tl le popularity of the MNDO, AMI and PM3 methods is due in large part to their implementation i n the MOPAC and AMP AC programs. The programs are able to perform many kinds of calculation and to calculate many different properties. [Pg.119]

Use MNDO, AMI, and PM3 (MOPAC, ccl.net) to determine the ionization potential of the hydrogen atom... [Pg.281]

Note that this exercise refers to the standard MOPAC implementation, which does not have a graphical user interface (gui). [Pg.281]

Find the ground-state energy and the equilibrium bond distanee (length) for the hydrogen moleeule II with the Arguslab implementation of MOPAC (arf usilab.com) and the AMI Hamiltonian, The Ar us ab implementation of MOPAC has a gui. [Pg.282]

The standard MOPAC 6.0 implementation has an identilier similar to the following ... [Pg.283]

Using MOPAC and the MNDO Hamiltonian, calculate the energy and equilibrium bond length of N2 to 4 significant figures. The input file is... [Pg.284]

Run a MOPAC calculation using the PM3 Hamiltonian to determine the normal vibrational modes of the H2O molecule. [Pg.288]

Exercise 9-9 MOPAC Molecular Energies Using GAUSSIAN94-W... [Pg.292]

Using GAUSSIAN for Windows, we can carry out a MNDO, AMI. or PM3 optimization, of. for example, the IIP molecule, stalling from any reasonable II-F bond distance. The input file is similar to the standard MOPAC input file... [Pg.292]

Run the following rather curious-looking 6-line input lile in the MOPAC irriplernentation. [Pg.297]

MOPAC (freeware) Victor Lobanov, 1996, University of Florida ccl.net (http //ccl.net/cca/software/MS-DOS/mopac for dos/index.shtml) go to ccl.net MS-DOS mopac for dos mopac for dos.zip and unzip See Stewart, J. J. P, Computer-Aided Molecular Design 1990, 4, 1. [Pg.340]

Alchemy 2000 (we tested Version 2.05) is a graphic interface for running molecular mechanics and semiempirical calculations. Calculations can be done with the built-in Tripos force field or by calling the MM3 or MOPAC programs, which are included with the package. Alchemy is designed by Tripos and sold by SciVision. [Pg.323]

Chem3D can read a wide variety of popular chemical structure files, including Gaussian, MacroModel, MDL, MOPAC, PDB, and SYBYL. Two-dimensional structures imported from ChemDraw or ISIS/Draw are automatically converted to three-dimensional structures. The Chem3D native file format contains both the molecular structure and results of computations. Data can be exported in a variety of chemical-structure formats and graphics files. [Pg.324]

Three popular semiempirical programs, AMP AC, AMSOL, and MOPAC, are actually derivations of the same original code. AMP AC 1.0 and MOPAC 3.0 were both created from Version 2.0 of MOPAC. AMSOL was derived from... [Pg.340]

MOPAC runs in batch mode using an ASCII input hie. The input hie format is easy to use. It consists of a molecular structure dehned either with Cartesian coordinates or a Z-matrix and keywords for the type of calculation. The program has a very versatile set of options for including molecular geometry and symmetry constraints. Version 6 and older have limits on the size of molecule that can be computed due to the use of hxed array sizes, which can be changed by recompiling the source code. This input format allows MOPAC to be run in conjunction with a batch job-queueing system. [Pg.342]

MOPAC 2000 is the most recent commercial version of MOPAC. It includes improvements in a number of areas. The MNDO/d and AMl-d Hamiltonians are also now available. The program uses dynamic memory allocation. This results in calculations requiring less memory for small molecules and at the... [Pg.342]

A semiempirical crystal band structure program, called BZ, is bundled with MOPAC 2000. There is also a utility, referred to as MAKPOL, for generating the input for band structure calculations with BZ. With the use of MAKPOL, the input for band-structure computations is only slightly more complicated than that for molecular calculations. [Pg.343]

CODESSA reads molecular structure files or output files created by other software packages as the starting point for QSAR analysis. It can import computational results from AMPAC, MOPAC, and Gaussian as well as structures in a number of common formats. [Pg.354]

The property calculation experiment offers a list of 34 molecular properties, including thermodynamic, electrostatic, graph theory, geometric properties, and Lipinski properties. These properties are useful for traditional QSAR activity prediction. Some are computed with MOPAC others are displayed in the browser without units. A table of computed properties can be exported to a Microsoft Excel spreadsheet. [Pg.356]

A valuable review of the MOPAC program and the semi-empirical methods MNDO, MINDO/3, AMI, and PM3. Of particular use are theoretical discussions of these semi-empirical methods and many tables validating the accuracy of the MOPAC program and its associated Hamiltonians. [Pg.4]

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