From:	hcj ^at^ mazda.wavefun.com (Harry C. Johnson IV)
Date:	Sat, 25 Nov 95 15:04:26 -0800
Subject:	Re: CCL:Spartan: Fe parameters for semiempirical calculations?

>>>>> "Hiroshi" == Hiroshi Ogura  writes:

    Hiroshi> I would like to attempt semiempircal calculations (AM1 or
    Hiroshi> PM1) of iron porphyrin complexes with Spartan.
    Hiroshi> Unfortunately, our computer does not have the parameters
    Hiroshi> for iron.  Could anybody please tell me if the parameters
    Hiroshi> are available somewhere?  Thanks.

If you have Spartan version 4.0 or later, you have the ability to
perform semi-empirical calculations involving d-orbitals within
PM3(tm) (transition metal).  To retrieve the latest copy of parameters
for PM3(tm), get the file:

ftp://ftp.wavefun.com/pub/PARAMS/params.PM3D

and copy this file into your main Spartan directory, or into your home
directory, to affect only your personal calculations.  To aid you in
determining whether your copy is up to date, I include a list of the
supported metals from the beginning of the file to compare against
your own:

# elements contained in this file:
#
#	Titanium
#	Chromium
#	Manganese
#       Iron
#	Cobalt
#	Nickel
#	Copper
#       Zirconium
#	Molybdenum
#	Rhodium
#	Palladium
#	Gadolinium
#	Hafnium
#	Tantalum
#	Tungsten

If you have any further questions, feel free to contact me, or send
mail to support &$at$& wavefun.com.
-Harry

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|Harry C. Johnson IV    |  ______________  | E-Mail: hcj;at;wavefun.com |
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Similar Messages
11/27/1995:  Re: CCL:Spartan: a multiplicity problem with a porphyrin
11/23/1995:  Spartan: Fe parameters for semiempirical calculations?
11/06/1995:  Re: CCL:semiempirical calculations on a complex of Co and Sn.
09/29/1995:  Re: CCL:parameters for NiO and CoO
01/13/1998:  Re: Spartan 5.0.3
12/11/1995:  Re: CCL:PM3(tm) Spartan can not do it.


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