Re: CCL: solids properies by semiempirical methods

["James J. P. Stewart" <jstewart{:}us.fujitsu.com>]

 Sent to CCL by: may abdelghani
 <may01dz=-=yahoo.fr>
 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,
 CNDO..)

 

> 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. 

 Jimmy

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