Hello all,
I have performed an optimization using CDFT with desired spin densities (input attached). But when I am removing the cdft from input meaning doing a single point without cdft but using the guess from cdft+opt job (SCF_GUESS = read), spin densities changes back to what I had before doing CDFT OPT.
However, doing a SCF_GUESS = read and skip_scfman = true will keep the spin densities same but this will not serve the purpose as I need to get the converged SCF and I need SCF energy.
I also know that doing a single point while keeping the CDFT and guess=read will give the desired spin densities because the electronic structure is constrained.
Now, Is there a way to do a single point calculation while solving the SCF and using the electronic structure from CDFT OPT (SCF_GUESS = read) while keeping the spin densities unchanged? This calculation should not be a CDFT.
Input for CDFT OPT is as follows:
$comment
Fe(III) optimization with cdft
$end
$molecule
0 4
Fe 0.000000 0.000000 0.000000
O -0.439492 0.039527 1.765463
H -1.410810 0.105902 1.798017
C -3.306617 -0.738118 3.302109
C -3.499722 0.418966 2.390203
C -3.159447 1.802757 2.809928
H -3.271417 -1.686101 2.754503
H -4.182390 0.293200 1.550596
H -3.152625 2.495463 1.962082
H -2.171958 1.846551 3.286249
H -3.876924 2.202427 3.545776
H -4.122510 -0.828471 4.038171
H -2.377258 -0.647756 3.876194
C 0.466130 -1.698851 -2.777456
S 0.500943 0.021444 -2.234090
H 1.219399 -2.295820 -2.254824
H 0.678462 -1.718608 -3.848982
H -0.518663 -2.144885 -2.607145
N -1.589303 -1.185995 -0.370126
N 1.144834 -1.608840 0.295720
N -1.159449 1.618758 -0.347101
C -3.197933 0.502898 -1.117279
C -0.585073 -3.342400 0.208058
C 3.312949 -0.506656 0.569151
C 0.440530 3.364282 0.268570
C -2.811279 -0.804766 -0.858236
C 0.718550 -2.907495 0.393725
C 2.866221 0.805149 0.543328
C -0.808752 2.925107 -0.146762
C -3.666423 -1.950424 -0.977562
C 1.837954 -3.768682 0.649795
C 3.691935 1.956718 0.778585
C -1.901848 3.784795 -0.504183
C -2.952251 -3.025303 -0.541354
C 2.944280 -2.977172 0.692841
C 2.872270 3.041147 0.747620
C -2.906675 2.981432 -0.949595
C -1.649963 -2.541487 -0.182049
C 2.498884 -1.627500 0.491783
C 1.549419 2.555986 0.466164
C -2.437917 1.628942 -0.839023
N 1.568684 1.193141 0.352294
H -4.201541 0.659758 -1.501468
H -0.774534 -4.406361 0.314032
H 0.578260 4.435020 0.384964
H 4.373886 -0.670619 0.731564
H 1.770333 -4.842158 0.770704
H 3.973469 -3.263726 0.866198
H -3.261038 -4.060891 -0.479261
H -4.686714 -1.919255 -1.337833
H -1.881876 4.864603 -0.432350
H -3.887064 3.263196 -1.311614
H 3.125537 4.084166 0.886914
H 4.758598 1.920216 0.958005
$end
$rem
Jobtype opt
EXCHANGE M06
Basis cc-pVDZ-full
MAX_SCF_CYCLES 1000
GEOM_OPT_MAX_CYCLES 300
Symmetry false
SYM_IGNORE true
cdft true
cdft_postdiis true
cdft_prediis true
cdft_thresh 5
cdft_becke_pop true
$end
$cdft
1.0
1 1 1 s
0.0
1 2 3 s
1.0
1 4 13 s
1.0
1 14 54 s
$end