= Ground-state opt =

== HF/MCSCF  with GRAD module ==

{{{

$COMPASS    
Title
 CH2 Molecule test run, cc-pvqz
Basis
 3-21g
# cc-pvdz
Geometry
O       0.00000000     -0.00000000      0.00174418
H      -0.78045951      0.00000000     -0.10962269
H       0.78045951      0.00000000     -0.10962269
End geometry
Check
Skeleton
$END

$bdfopt
$end

$XUANYUAN
$END

$SCF
RHF
$END

$grad
$end

}}}

== HF/DFT with RESP module ==

{{{

$COMPASS    
Title
 CH2 Molecule test run, cc-pvqz
Basis
 3-21g
# cc-pvdz
Geometry
O       0.00000000     -0.00000000      0.00174418
H      -0.78045951      0.00000000     -0.10962269
H       0.78045951      0.00000000     -0.10962269
End geometry
Check
Skeleton
$END

$bdfopt
$end

$XUANYUAN
$END

$SCF
RHF
$END

$resp
geom
norder
1
method
1
$end

}}}

== Try different solvers ==


{{{

$COMPASS    
Title
 CH2 Molecule test run, cc-pvqz
Basis
 3-21g
# cc-pvdz
Geometry
O       0.00000000     -0.00000000      0.00174418
H      -0.78045951      0.00000000     -0.10962269
H       0.78045951      0.00000000     -0.10962269
End geometry
Check
Skeleton
$END

$bdfopt
iprt
1  # print internal coordinates
solver
1 # bdf solver
$end

$XUANYUAN
$END

$SCF
RHF
$END

$grad
$end

}}}