Subject: Summary: Semi-empirical parameters for Calcium and other elements

From: Jean-marie Teuler <[email-masked]>
Date: Tue, 10 Dec 96 14:16:38 +0100

Dear CCLers,

A recent question has reminded me that I still have not sent my summary to the 
list. I apologize for the delay.

My original question was :

>| There was recently a question (and an answer) on this list for references to 
>| parameters for element Mg to be used with Mopac.
>| 
>| One of my users has the same question regarding element Ca.
>| 
>| Are there any published semi-empirical parameters for calcium ?

I have received a few answers. Thanks to all who responded.

==> Ray Crawford <[email-masked]> told me that :

>| Spartan's impementation of PM3 allows for Ca.

==> Andrey Blizniuk <[email-masked]> gave me a reference to published 
parameters for Ca :

>| Paramaters for Ca in MNDO have been published in 
>| Zh. Strukt. Khim., 1988, 29(5), pp.156-157 (pages as in Russian 
>| version). 

==> Jianguo Yu <[email-masked]> directed me to the FTP server of 
Wavefunction Inc. (ftp.wavefun.com) in which he has deposited the parameters 
which he has computed :

>| I have optimized the Ca parameters based on PM3. The parameters is in
>| WAVEFUNCTION, INC.'s FTP site. If you want more details about this, please
>| contact us.

and indeed I found the parameters I was looking for in the pub/PARAMS directory,
file "params.PM3" (other parameters exist for different hamiltonians such as 
MNDO, AM1 etc).

Truly,

Jean-Marie Teuler

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