Size: 190
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 }}} |
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.