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Revision 6 as of 2014-09-27 05:21:28

location: Ground-state geometric derivatives

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.