Computer software MOPAC

A specialized MOPAC computer software package and, in particular, its PM3 quantum-chemical program has been successfully applied in calculations. The results of calculations have shown that both oxygen atoms form bonds with two more active carbon atoms of CP molecular cluster (so-called bridge model of adsorption). The total energy of system after a chemical adsorption at such active atoms is minimal. 

The descriptors were calculated here, for each complex, using the computer programs MOPAC/PM6, PRoperty Evaluation by CLAss Variables (PRECLAV) (Tarko 2005), and DESCRIPT (Tarko 2008a). The LogP descriptor was calculated using the KowWin algorithm of EPISuite software (EPISuite Meylan and Howard 1995). The type of chemical bonds was defined according to Table 4.1. 

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. 

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. 

In order to balance public domain science with a high quality commercial software product it has been necessary for us to reimplement almost every aspect of computational chemistry embodied in HyperChem. All HyperChem source code is written in C or C-t-t, specified, designed, and implemented by Hyper-Chem s developers. We have stood on the scientific shoulders of giants, but we have not used their FORTRAN code Thus, although we have had access to MOPAC and other public domain codes for testing and other purposes, HyperChem computes MINDO, MNDO, and AMI wave functions, for example, with HyperChem code, not MOPAC code. We have made the effort to implement modern chemical science in a modern software-engineered product. 

Structures of various dioxacarbenium and oxiranium intermediates were modeled using CAChe MOPAC molecular orbital software along with a Macintosh Ilci workstation. The conformations and energies of the structures were first computationally minimized and then the heats of formation were calculated. 

II. Product Summaries The BioSciences Group of Fujitsu Computer Systems provides software to help the scientists involved in the design and computational study of compounds with applications in pharmaceutical and agricultural industries. The software programs offered include MaterialsExplorer, MOPAC 2002, and a suite of products under the CAChe name such as Quantum C AChe, BioMedCAChe, and CAChe WorkSystem, etc. 

This method is valid only in the static field limit (zero frequency), which is a weakness. However, recent advances of a derived procedure (Coupled Perturbed Hartree-Fock) permit the frequency dependence of hyperpolarizabilities to be computed. The FF method mainly uses MNDO (modified neglect of diatomic differential overlap) semi-empirical algorithm and the associated parametrizations of AM-1 and PM-3, which are readily available in the popular MOPAC software package. ... 

Calculations based on computational chemistry methods can be performed by means of software packages, such as MOPAC, GAUSSIAN98, GAMESS, METECC, AMPAC, SPARTAN, etc. 

This is also supported by recent computations (22) on skeletal bond orders and net atomic charges (Chart I), using the MOPAC software package (23) and Gopinathan s procedure (24) based on the concept of molecular orbital valency. 

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