MOLPRO

15 DENSITY FITTING 94
DF-HF,DF_BASIS=VQZ/JKFIT
!use VQZ/JKFIT fitting basis
Orbital basis sets can be chosen using type ORBITAL (but this is not recommended normally!).
Contraction/uncontraction can be forced appending (CONTRACT) or (UNCONTRACT) to the
basis name, e.g.
DF BASIS=AVQZ(UNCONTRACT)/ORBITAL.
If other options are given in parenthesis, these can be separeted by commas, e.g.
DF BASIS=AVQZ(f/d,UNCONTRACT)/ORBITAL.
Alternative forms, which should work as well, are
DF BASIS=AVQZ(f/d)(UNCONTRACT)/ORBITAL
or
DF BASIS=AVQZ(f/d)/ORBITAL(UNCONTRACT).
Note that the CONTRACT/UNCONTRACT option cannot be used with basis set names previously
defined in a basis block (see below).
Alternatively, fitting basis sets can be defined in a preceding basis block (see 11), and then be
refered to with their set names, e.g.,
DF-HF, DF BASIS=MYJKBASIS
DF-MP2, DF BASIS=MYMP2BASIS
where MYJKBASIS and MYMP2BASIS are sets defined in a basis block. In this case it is the
responsibility of the user to ensure that the basis set is appropriate for the method.
Further options, as fully described in section 15.1, can be added on the command line. In this
case they are valid only for the current command. Alternatively, the options can be specifed on
a separate DFIT directive. If this is given within a command block, the options are used only
for the current program; this is entirely equivalent to the case that the options are specified on
the command line. However, if a DFIT (or GDFIT) directive is given outside of a command
block, the specified options are used globally in all subsequent density fitting calculations in the
same run.
The options specified on a global DFIT directive are also passed down to procedures. However,
if a DFIT is given within a procedure, the corresponding options are used only in the same
procedure and procedures called from it. When the procedure terminates, the options from the
previous level are recovered.
15.1 Options for density fitting
The options described in this section have sensible default values and usually do not have to be
given. Many options described below have alias names. These can be obtained using
HELP,CFIT,ALIASES.
15.1.1 Options to select the fitting basis sets
BASIS
BASIS COUL
BASIS EXCH
BASIS MP2
BASIS CCSD
Basis set for fitting (Default: set corresponding to the orbital
basis)
Basis set for Coulomb fitting (default BASIS)
Basis set for exchange fitting (default BASIS)
Fitting basis set for DF-MP2 (default BASIS)
Fitting basis set for DF-LCCSD (default BASIS)