$rij
. The gradient calculation however requires a converged
dscf or ridft run.
$rij
) and stop with an error
message. To
obtain correct derivatives of the DFT energy expression in grad or
rdgrad the program also has to consider derivatives of the
quadrature weights--this option can be enabled by adding the
keyword weight derivatives
to the data group $dft
.
For a semi-direct dscf calculation (Hartree-Fock or DFT) you first have to perform a statistics run. If you type
stati dscf
nohup dscf > dscf.stat &
$thime
and
$thize
combination will be computed and written to the data
group $scfintunit size=
integer (see Section 18.2.5).
The requirement of other combinations will be computed as well and be
written to the output file dscf.stat.
The size of the integral file can be set by the user to an arbitrary
(but reasonable) number. The file will be written until it reaches the
given size and dscf will continue in direct mode for the remaining
integrals. Note that TURBOMOLE has no 2GB file size limit.
1.d-7
, and $scfconv 7 as described in
Section 18). This applies also to CC2, the spin-component scaled
variants of MP2 and CC2 and other post-HF methods.
For MP2 calculations in the RI approximation use the ricc2 module.
The input can be prepared with the cc2 menu in define.
(Alternatively, the older rimp2 module and for
preparation of its input the tool rimp2prep maybe used).
The module mpgrad calculates the canonical (non-RI) MP2 energy as well
as the energy gradient. If only the energy is desired use the keyword
$mp2energy. For all further preparations run the tool
mp2prep.