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

Scalar relativistic X2C-HF with GRAD module

$COMPASS
Title
 Geometry optimization by scalar X2C-HF
Basis
 ANO-RCC-VDZ
Geometry
 H    0.000000   0.000000   0.000000
 I    0.000000   0.000000   1.610000
End geometry
$END

$XUANYUAN
scalar
heff
 21
Nuclear
  1
$END

$SCF
 RHF
$END

$grad
$end

$bdfopt
$end

Analytic gradients have been implemented for Heff = 21, 22, and 23. Optimizations with the RESP module and/or by different solvers are also available (see the non-relativistic examples above).