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Size: 636
Comment:
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Size: 585
Comment:
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| Deletions are marked like this. | Additions are marked like this. |
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Our example is H2O: {{{ $COMPASS Title h2o Basis 6-31G Geometry O .0000000000 -.2249058930 .0000000000 H 1.4523499293 .8996235720 .0000000000 H -1.4523499293 .8996235720 .0000000000 End geometry units bohr skeleton $END $xuanyuan direct schwarz $end $scf RKS DFT BHHLYP charge 0 spin 1 THRESHCONV 1.d-12 1.d-12 guess hcore grid medium $end }}} |
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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
Our example is H2O:
$COMPASS Title h2o Basis 6-31G Geometry O .0000000000 -.2249058930 .0000000000 H 1.4523499293 .8996235720 .0000000000 H -1.4523499293 .8996235720 .0000000000 End geometry units bohr skeleton $END $xuanyuan direct schwarz $end $scf RKS DFT BHHLYP charge 0 spin 1 THRESHCONV 1.d-12 1.d-12 guess hcore grid medium $end
Ground-state gradients
Input:
$resp GEOM norder 1 method 1 $end
Ground-state hessians
Not implemented yet.