Austin Model 1 AMI

AIM (atoms in molecules) a population analysis technique AMI (Austin model 1) a semiempirical method... 

A new parametric quantum mechanical model AMI (Austin model 1), based on the NDDO approximations, is described. In it the major weakness of MNDO, in particular the failure to reproduce hydrogen bonds, have been overcome without any increase in eoraputer time. Results for 167 molecules are reported. Parameters are currently available for C, H, O and N. 

ADAPT Automated data analysis and pattern recognition toolkit AMI Austin model 1... 

The calculated individual contributions to the total aqueous solvation free energies of 30 organic compounds are given in Table 1. The electrostatic (SCRF) contributions were calculated using semiempirical AMI (Austin Model 1 [60,61]) method. The dispersion energies were calculated using INDO/1 parameterization [62] and AMI optimized molecular geometries in solution. A comparison of different columns in Table 1 with the experimental solvation... 

AMI Austin Model 1. A semi-empirical quantum chemical Hamiltonian originating from the M.J.S. Dewar group. The quality of the AMI results in many cases is beyond the simpler ab initio results and is superior to the MNDO... 

The AMI (Austin Model 1) Hamiltonian available in Version 3.10 of the MOP AC (Molecular Orbital PACkage) program was used to carry out QM calculations, for the purpose of estimating the partial atomic charges to be used in the electrostatic portion of the potential energy for the calculations on the interactions between pairs of model molecules. [34] The AMI calculations also yielded quantum mechanical estimates of the heats of formation of the model molecules. These heats of formation generally followed similar trends to the MM2 steric energies. 

AMI Austin Model 1. One of the Dewar semi-empirical methods. 

AMI Austin Model 1 (semiempirical quantum chemical method)... 

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