cyclo-Decane

Comparison Kimball//PC-Gamess; stationary structure of Kimball used in 1st Gamess run

		                           Kimball                   PC-Gamess
		                           G21205*)      6-31G(d)//kimb        6-31G(d) opt 
                ONE ELECTRON ENERGY =   -1751.2950     -1735.8612900681      -1694.1045830888  
                TWO ELECTRON ENERGY =     750.2599       736.2504327015	       715.3854744070  
           NUCLEAR REPULSION ENERGY =     609.5322       609.5325425347	       588.4022808103  
                                        ----------   ------------------	   ------------------  
                       TOTAL ENERGY =    -391.5029      -390.0783148320	      -390.3168278715  
									                					                       
 ELECTRON-ELECTRON POTENTIAL ENERGY =     750.2599       736.2504327015	       715.3854744070  
  NUCLEUS-ELECTRON POTENTIAL ENERGY =   -2142.7980     -2126.2581357435	     -2084.2776735777  
   NUCLEUS-NUCLEUS POTENTIAL ENERGY =     609.5322       609.5325425347	       588.4022808103  
                                        ----------   ------------------	   ------------------  
             TOTAL POTENTIAL ENERGY =    -783.0057      -780.4751605074	      -780.4899183604  
               TOTAL KINETIC ENERGY =     391.5027       390.3968456754	       390.1730904889  
                 VIRIAL RATIO (V/T) =       2.000001       1.9991840845	         2.0003683939  

*) Comment: The parameter set G21205 for Kimball has been optimized with small molecules
   computed with G3 combo of Gaussian98. It has correlation energy corrections, which the
   two Gamess computations don't have.