Summary: Semi-empirical parameters for Calcium and other elements



 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 <iguana : at : one.net> told me that :
 >| Spartan's impementation of PM3 allows for Ca.
 ==> Andrey Blizniuk <axb224 : at : anu.edu.au> 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 <yu : at : infiniti.wavefun.com> 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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 |  Jean-Marie Teuler |                                   |
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