Size: 182
Comment:
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Size: 636
Comment:
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Output: {{{ Gradient contribution from Tot-egrad 1 0.000000000000000 0.000000000009605 0.016324357105389 2 -0.014288857657464 0.000000000000041 -0.008162158586718 3 0.014288857657466 0.000000000000038 -0.008162158586718 Sum of gradient contribution from Tot-egrad 0.000000000000002 0.000000000009685 0.000000039931952 }}} |
Ground-state geometric derivatives
Ground-state gradients
Input:
$resp GEOM norder 1 method 1 $end
Output:
Gradient contribution from Tot-egrad 1 0.000000000000000 0.000000000009605 0.016324357105389 2 -0.014288857657464 0.000000000000041 -0.008162158586718 3 0.014288857657466 0.000000000000038 -0.008162158586718 Sum of gradient contribution from Tot-egrad 0.000000000000002 0.000000000009685 0.000000039931952
Ground-state hessians
Not implemented yet.