Subject: Re: CCL:semi-emprical QM compter program for periodic systems?

From: andras.borosy[at]givaudan.com
Date: Thu, 28 Oct 2004 11:55:11 +0200

Dear Mr. Korkin,

Try CAChe (http://www.cachesoftware.com/cache/index.shtml)!

Regards,

Dr. Andras Borosy

korkin[at]nanoandgiga.com
Sent by: "Computational Chemistry List" <chemistry-request[at]ccl.net>
26.10.2004 19:36

        To:     chemistry[at]ccl.net
        cc: 
        Subject:        CCL:semi-emprical QM compter program for periodic systems?

Dear Coleagues,

I am looking for the software program(s) to describe periodic systems (not
molecuar type clusters!) such as Si-SiO2 interfaces on the level of
semi-empirical quantum chemistry. There are plenty of different empirical
force fileds which obviously work in a very narrow area of application
limited for classical mechannics and there are numbers of ab-initio (or ab
initio like for those who want to distibguish these two definitions) DFT
codes but there is seems to be a shortage of unexpensive QM methods and
computer programs (!) for periodic systems, which are based on or similar
to NDDO based methods popular in the molecular world. Transition metal
systems or ionic crystals are not well suited for NDDO type methods while
Si-SiO2 is on the edge and I believe some NDDO-like methods may still be
cheap enough and reasonable enough as a first approximation for a variaety
of properties accessible for QM methods within one calucation [including
geometry optimization] such as strcture, geometry and electronic
properties. Any pointers to the software programs of this kind will be
very much appreciated as well as general advises and comments.

If there is enough interest I will send my summary back to CCL.
Since I am not at the CCL list and watch it only via web interface,
please, copy your response directly to me to my yahoo e-mail
( a_korkin[at]yahoo.com )

Best regards,
Anatoli Korkin
a_korkin[at]yahoo.com

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