 |
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 |