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Size: 114
Comment:
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Size: 585
Comment:
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| Ground-state gradients | = Ground-state geometric derivatives = |
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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 gradients == Input: {{{ |
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| Ground-state hessians | }}} == Ground-state hessians == |
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.