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CCL RM1 method Gaussian 03 | ||||
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I have succesfully impimented the RM1 method in Gaussian 03. All values which need to be changed can be found under the heading : START OF AM1 PARAMETERS in the utilam.F file in the g03 directory. I have attached a spread sheet of all of the values which need to be changed: RM1_Parameters.xls My preliminary results with the method show significant improvements over AM1 methods, in particular for guanidinium systems, and in general pi-systems involving N atoms. Keith T. Butler |
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