From owner-chemistry@ccl.net Sun Aug 28 22:27:37 2005 From: "CCL" To: CCL Subject: Re: CCL: solids properies by semiempirical methods X-Original-From: "James J. P. Stewart" Content-Type: multipart/alternative; boundary="=====================_1844632==.ALT" Date: Mon, 11 Jul 2005 07:47:54 -0600 Mime-Version: 1.0 Sent to CCL by: "James J. P. Stewart" [jstewart{:}us.fujitsu.com] --=====================_1844632==.ALT Content-Type: text/plain; charset="us-ascii"; format=flowed 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, 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 ( {:} {:} ) .-----------------oOOo----(_)----oOOo-------------------------------------. | James J. P. Stewart | | | Stewart Computational Chemistry LLC | E-mail: jstewart{:}us.fujitsu.com | | 15210 Paddington Circle | 39/03/15 N, 104/49/29 W | | Colorado Springs CO 80921-2512 | | | USA .ooo0 | Phone: USA +(719) 488-9416 | | ( ) Oooo. | | .------------------------\ (----( )-------------------------------------. \_) ) / (_/ --=====================_1844632==.ALT Content-Type: text/html; charset="us-ascii" 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


                         ( {:} {:} )
 .-----------------oOOo----(_)----oOOo-------------------------------------.
 | James J. P. Stewart                 |                                   |
 | Stewart Computational Chemistry LLC | E-mail:  jstewart{:}us.fujitsu.com  |
 | 15210 Paddington Circle             |  39/03/15 N, 104/49/29 W          |
 | Colorado Springs CO 80921-2512      |                                   |
 | USA                   .ooo0         | Phone: USA +(719) 488-9416        |
 |                       (   )   Oooo. |                                   |
 .------------------------\ (----(   )-------------------------------------.
                           \_)    ) /
                                 (_/ --=====================_1844632==.ALT--