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.
CDFT
Initiates a constrained DFT calculation
TYPE:
LOGICAL
DEFAULT:
FALSE
OPTIONS:
TRUE
Perform a Constrained DFT Calculation
FALSE
No Density Constraint
RECOMMENDATION:
Set to TRUE if a Constrained DFT calculation is desired.
CDFT_POSTDIIS
Controls whether the constraint is enforced after DIIS extrapolation.
TYPE:
LOGICAL
DEFAULT:
TRUE
OPTIONS:
TRUE
Enforce constraint after DIIS
FALSE
Do 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
to FALSE.
With this option set to TRUE, energies should be variational after the first iteration.
CDFT_PREDIIS
Controls whether the constraint is enforced before DIIS extrapolation.
TYPE:
LOGICAL
DEFAULT:
FALSE
OPTIONS:
TRUE
Enforce constraint before DIIS
FALSE
Do 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
to TRUE.
CDFT_THRESH
Threshold that determines how tightly the constraint must be satisfied.
TYPE:
INTEGER
DEFAULT:
5
OPTIONS:
N
Constraint is satisfied to within .
RECOMMENDATION:
Use the default unless problems occur.
CDFT_CRASHONFAIL
Whether the calculation should crash or not if the constraint iterations do not converge.
TYPE:
LOGICAL
DEFAULT:
TRUE
OPTIONS:
TRUE
Crash if constraint iterations do not converge.
FALSE
Do not crash.
RECOMMENDATION:
Use the default.
CDFT_BECKE_POP
Whether the calculation should print the Becke atomic charges at convergence
TYPE:
LOGICAL
DEFAULT:
TRUE
OPTIONS:
TRUE
Print Populations
FALSE
Do 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.
Example 5.25 Charge separation on FAAQ
$molecule 0 1 C -0.64570736 1.37641945 -0.59867467 C 0.64047568 1.86965826 -0.50242683 C 1.73542663 1.01169939 -0.26307089 C 1.48977850 -0.39245666 -0.15200261 C 0.17444585 -0.86520769 -0.27283957 C -0.91002699 -0.02021483 -0.46970395 C 3.07770780 1.57576311 -0.14660056 C 2.57383948 -1.35303134 0.09158744 C 3.93006075 -0.78485926 0.20164558 C 4.16915637 0.61104948 0.08827557 C 5.48914671 1.09087541 0.20409492 H 5.64130588 2.16192921 0.11315072 C 6.54456054 0.22164774 0.42486947 C 6.30689287 -1.16262761 0.53756193 C 5.01647654 -1.65329553 0.42726664 H -1.45105590 2.07404495 -0.83914389 H 0.85607395 2.92830339 -0.61585218 H 0.02533661 -1.93964850 -0.19096085 H 7.55839768 0.60647405 0.51134530 H 7.13705743 -1.84392666 0.71043613 H 4.80090178 -2.71421422 0.50926027 O 2.35714021 -2.57891545 0.20103599 O 3.29128460 2.80678842 -0.23826460 C -2.29106231 -0.63197545 -0.53957285 O -2.55084900 -1.72562847 -0.95628300 N -3.24209015 0.26680616 0.03199109 H -2.81592456 1.08883943 0.45966550 C -4.58411403 0.11982669 0.15424004 C -5.28753695 1.14948617 0.86238753 C -5.30144592 -0.99369577 -0.39253179 C -6.65078185 1.06387425 1.01814801 H -4.73058059 1.98862544 1.26980479 C -6.66791492 -1.05241167 -0.21955088 H -4.76132422 -1.76584307 -0.92242502 C -7.35245187 -0.03698606 0.47966072 H -7.18656323 1.84034269 1.55377875 H -7.22179827 -1.89092743 -0.62856041 H -8.42896369 -0.10082875 0.60432214 $end $rem JOBTYPE FORCE METHOD B3LYP BASIS 6-31G* SCF_PRINT TRUE CDFT TRUE $end $cdft 2 1 1 25 -1 26 38 $end
Example 5.26 Cu2-Ox High Spin
$molecule 2 3 Cu 1.4674 1.6370 1.5762 O 1.7093 0.0850 0.3825 O -0.5891 1.3402 0.9352 C 0.6487 -0.3651 -0.1716 N 1.2005 3.2680 2.7240 N 3.0386 2.6879 0.6981 N 1.3597 0.4651 3.4308 H 2.1491 -0.1464 3.4851 H 0.5184 -0.0755 3.4352 H 1.3626 1.0836 4.2166 H 1.9316 3.3202 3.4043 H 0.3168 3.2079 3.1883 H 1.2204 4.0865 2.1499 H 3.8375 2.6565 1.2987 H 3.2668 2.2722 -0.1823 H 2.7652 3.6394 0.5565 Cu -1.4674 -1.6370 -1.5762 O -1.7093 -0.0850 -0.3825 O 0.5891 -1.3402 -0.9352 C -0.6487 0.3651 0.1716 N -1.2005 -3.2680 -2.7240 N -3.0386 -2.6879 -0.6981 N -1.3597 -0.4651 -3.4308 H -2.6704 -3.4097 -0.1120 H -3.6070 -3.0961 -1.4124 H -3.5921 -2.0622 -0.1485 H -0.3622 -3.1653 -3.2595 H -1.9799 -3.3721 -3.3417 H -1.1266 -4.0773 -2.1412 H -0.5359 0.1017 -3.4196 H -2.1667 0.1211 -3.5020 H -1.3275 -1.0845 -4.2152 $end $rem JOBTYPE SP METHOD B3LYP BASIS 6-31G* SCF_PRINT TRUE CDFT TRUE $end $cdft 2 1 1 3 s -1 17 19 s $end