Input 23-go-na2.02-simplex.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total energy |
-4.174826300000000e-01 |
-4.174826000000000e-01 |
2.090000000000000e-07 |
-3.000000003972048e-08 |
PASS |
| Force [1] |
2.567233110000000e-03 |
2.567220490000000e-03 |
1.390000000000000e-08 |
1.261999999987995e-08 |
PASS |
| Force [2] |
-2.567233110000000e-03 |
-2.567220490000000e-03 |
1.390000000000000e-08 |
-1.261999999987995e-08 |
PASS |
| Geometry [1] |
-1.526284000000000e+00 |
-1.526284000000000e+00 |
7.630000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Geometry [2] |
1.384190000000000e+00 |
1.384190000000000e+00 |
6.920000000000000e-05 |
2.220446049250313e-16 |
PASS |