Re: CCL:Spartan: Fe parameters for semiempirical calculations?

[hcj { *at * } mazda.wavefun.com (Harry C. Johnson IV)]

 >>>>> "Hiroshi" == Hiroshi Ogura <hiroshi { *at * }
 U.Arizona.EDU> 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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