RE: Semiempirical calc. of K with g98 ?



 Dear Elmar,
 You can add parameters to INDO1/s in ArgusLab via the external
 text-formatted zindo.prm file.  You would have to come up with the
 parameters yourself, but it is feasible.
 ArgusLab is available at http://www.planaria-software.com/download_3_0.htm
 Mark
 =================================
 Mark Thompson, Ph.D.
 Planaria Software
 Seattle, WA.
 http://www.arguslab.com
 =================================
 > -----Original Message-----
 > From: Computational Chemistry List [mailto:chemistry-request { *at * } ccl.net]On
 > Behalf Of Elmar Gerwalin
 > Sent: Wednesday, April 03, 2002 2:06 AM
 > To: CHEMISTRY { *at * } server.ccl.net
 > Subject: CCL:Semiempirical calc. of K with g98 ?
 >
 >
 >
 > Hello,
 >
 > I'd like to do semiempirical calculations containing  K (potassium)
 > and would like to know which method (that's implemented in g98!)
 > is best
 > or
 > if it's possible to generate or add parameters for K to g98.
 >
 > ( I found from
 >   http://www.chamotlabs.com/Freebies/Table/parameters-table.html
 >  that INDO/1 parameters exist, but this is not available in g98
 > )
 >
 > Thanks for any help in advance!
 >
 > Bye
 > Elmar
 >
 >
 > ==============================================================
 > Elmar Gerwalin , University of Kaiserslautern, Germany
 >                  gerwalin { *at * } rhrk.uni-kl.de
 >                  (soon: ) http://www.rhrk.uni-kl.de/~gerwalin
 > ==============================================================
 >
 >
 >
 >
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