A CDFT calculation is requested by setting CDFT = TRUE in the
$rem section, as as by specifying a $cdft input section as described above.
Additional job control variables are described below.
Initiates a constrained DFT calculation TYPE:
TRUEPerform a Constrained DFT CalculationFALSENo Density Constraint RECOMMENDATION:
Set to TRUE if a Constrained DFT calculation is desired.
Controls whether the constraint is enforced after DIIS extrapolation. TYPE:
TRUEEnforce constraint after DIISFALSEDo not enforce constraint after DIIS RECOMMENDATION:
Use the default unless convergence problems arise,
in which case it may be beneficial to experiment with setting CDFT_POSTDIIS
With this option set to TRUE, energies should be variational after the first iteration.
Controls whether the constraint is enforced before DIIS extrapolation. TYPE:
TRUEEnforce constraint before DIISFALSEDo not enforce constraint before DIIS RECOMMENDATION:
Use the default unless convergence problems arise, in which case it may be beneficial to experiment with setting
CDFT_PREDIIS to TRUE. Note that it is possible to enforce the constraint
both before and after DIIS by setting both CDFT_PREDIIS and CDFT_POSTDIIS
Threshold that determines how tightly the constraint must be satisfied. TYPE:
NConstraint is satisfied to within . RECOMMENDATION:
Default value is set to match SCF_CONVERGENCE. Use the default unless problems occur.
Maximum number of iterations for converging the constraint. TYPE:
NA maximum of N microiterations will be attempted. RECOMMENDATION:
Default value is expected to be sufficient in most situations.
Whether detailed information about CDFT iterations should be printed in the output file. TYPE:
TRUEPrint detailed information.FALSEDo not print detailed information. RECOMMENDATION:
Use the default and invoke additional printing for troubleshooting.
Whether the calculation should print the Becke atomic charges at convergence TYPE:
TRUEPrint PopulationsFALSEDo not print them RECOMMENDATION:
Use the default. Note that the Mulliken populations printed at the end of an
SCF run will not typically add up to the prescribed constraint value. Only the
Becke populations are guaranteed to satisfy the user-specified constraints.