Comparison of GAMESS and TeraChem Optimization
Comparison of energy during optimization for Ala7 using GAMESS and TeraChem. Both curves folow each other closely, demonstrating that the accuracy achieved by TeraChem is sufficient for geometry optimization problems. Final geometries are compared in the inset (TeraChem in full color and CPU-optimized in gold).


RHF/6-31G calculations of Caffeine
Two-electron integral cutoff: 10-15, convergence threshold: 10-10
TeraChem, double precision on Tesla C2050 GAMESS, double precision
 Iter      DIISErr        E_SCF          
   1    0.3464809853 -673.4805037824    
   2    0.2565737164 -675.4246408472    
   3    0.0979310383 -675.9226206106    
   4    0.0194483059 -676.0094383755    
   5    0.0071858720 -676.0147093006    
   6    0.0038395263 -676.0154486625    
   7    0.0014547164 -676.0156403615    
   8    0.0007442504 -676.0156786817    
   9    0.0001763620 -676.0156850609    
  10    0.0000979300 -676.0156859785    
  11    0.0000341050 -676.0156860824    
  12    0.0000089647 -676.0156860994    
  13    0.0000053768 -676.0156861016    
  14    0.0000017170 -676.0156861019    
  15    0.0000008545 -676.0156861019    
  16    0.0000002319 -676.0156861019    
  17    0.0000000516 -676.0156861019    
  18    0.0000000219 -676.0156861019    
  19    0.0000000090 -676.0156861019    
  20    0.0000000034 -676.0156861019    
  21    0.0000000016 -676.0156861019    
  22    0.0000000005 -676.0156861019    
  23    0.0000000002 -676.0156861019    
  24    0.0000000001 -676.0156861019    
     
 ITER EX DEM     TOTAL ENERGY    DIIS ERROR      
   1  0  0     -674.1556094033  0.501819200      
   2  1  0     -675.5313069185  0.243950528      
   3  2  0     -675.6871071390  0.203699904      
   4  3  0     -676.0119614809  0.011751449      
   5  4  0     -676.0150860808  0.004728836      
   6  5  0     -676.0155654615  0.002338981      
   7  6  0     -676.0156601449  0.000870991      
   8  7  0     -676.0156826578  0.000491603      
   9  8  0     -676.0156855255  0.000131977      
  10  9  0     -676.0156859983  0.000087594      
  11 10  0     -676.0156860903  0.000029171      
  12 11  0     -676.0156861002  0.000008680      
  13 12  0     -676.0156861019  0.000004079      
  14 13  0     -676.0156861021  0.000001870      
  15 14  0     -676.0156861021  0.000000661      
  16 15  0     -676.0156861021  0.000000242      
  17 16  0     -676.0156861021  0.000000126      
  18 17  0     -676.0156861021  0.000000033      
  19 18  0     -676.0156861021  0.000000014      
  20 19  0     -676.0156861021  0.000000006      
  21 20  0     -676.0156861021  0.000000002      
  22 21  0     -676.0156861021  0.000000001      
  23 22  0     -676.0156861021  0.000000000      
  24 23  0     -676.0156861021  0.000000000      
  

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