17 THE DENSITY FUNCTIONAL PROGRAM

`DFT`- calculate functional of a previously computed density.
`RKS`or`RKS-SCF`- calls the spin-restricted Kohn-Sham program.
`KS`and`KS-SCF`are aliases for`RKS`. `UKS`or`UKS-SCF`- calls the spin-unrestricted Kohn-Sham program

*command, key1, key2, key3, *, *options*

If no functional keyname is given,
the default is `LDA` (see below).
Following this command may appear directives specifying options for the
density-functional modules (see section 17.2) or the Hartree-Fock program (see section 16.1).

On completion of the functional evaluation, or self-consistent
Kohn-Sham calculation, the values of the individual functionals are
stored in the
MOLPRO vector variable
`DFTFUNS`; the total is in `DFTFUN`, and the corresponding
individual functional names in `DFTNAME`.

Energy gradients are available for self-consistent Kohn-Sham calculations.

Density fitting can be used for closed and open-shell spin-restricted KF and is involked by
a prefix `DF-` (`DF-KS` or `DF-RKS`, see section 15).
For UKS, only Coulomb fitting is possible (`CF-UKS`).
Density fitting is highly recommended (unless explicit symmetry handling is required), as the induced errors are negligible and it offers *massive* speed increases, particularly for pure functionals.
For details see R. Polly, H.-J. Werner, F. R. Manby, and Peter J. Knowles,
*Fast Hartree-Fock theory using local density fitting approximations*, Mol. Phys. **102**, 2311 (2004).
**All publications resulting from DF-HF or DF-KS calculations should cite this work.**

Normally, sensible defaults are used to define the integration grid. The accuracy can
be controlled using options as described in section 17.1 or directives
as described in section 17.2). More control is provided
by the `GRID` command, as described in section 17.3.

- 17.1 Options
- 17.2 Directives
- 17.3 Numerical integration grid control (
`GRID`) - 17.4 Density Functionals
- 17.5 Empirical damped dispersion correction
- 17.6 Time-dependent density functional theory
- 17.7 Random-phase approximation
- 17.8 Examples

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molpro@molpro.net 2018-05-20