Re: CCL: solids properies by semiempirical methods

Sent to CCL by: may abdelghani <>
Hell, CCLers
I would exceedingly appreciate if someone were as kind
as to direct me to software that is capable studying
the properties of solids (crystals, slabs...ext) using
semiempirical methods( one of ZDO methods= INDO,

Recently, some methods (MNDO, AM1, PM3, PM5) in MOPAC has been extended to allow the geometries of many types of solids (simple: boron nitride, diamond; mineral: muscovite, beryl, apophyllite (Na2O)(CaO)8(SiO2)16(H2O)15, zeolites, but not faujasite; organic: sucrose, picric acid, oxytocin, etc) to be calculated.  Heats of formation, compressability, defects, surface properties, etc. are calculable.

The methods are limited to systems with large band gaps, i.e., not metallic or opaque, e.g., not pyrite or marcasite.

This functionality is available in stand-alone MOPAC.


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