Dear All,
I am seeking to optimize a structure using constrained DFT.
I am unsure whether to select ‘opt’ or ‘force’ as the job type. Could you please advise on this?
what is the difference between ‘force’ and ‘opt’.
and another question regarding the configuration of the $plots parameter for NCI Plots calculations at
11.5.5 NCI Plots‣ 11.5 Visualizing and Plotting Orbitals, Densities, and Other Volumetric Data ‣ Chapter 11 Molecular Properties and Analysis ‣ Q-Chem 5.2 User’s Manual,
Could you please guide me on how to properly set this up?
Thank you
example of cdft:
$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
SOLVENT_METHOD smd
$end
$smx
solvent water
$end
$cdft
2
1 1 25
-1 26 38
$end
for nci:
$molecule
0 1
O
H 1 r
H 1 r 2 ang
r 0.95
ang 104.5
$end
$rem
METHOD HF
BASIS STO-3G
PLOT_REDUCED_DENSITY_GRAD TRUE
gui 2
$end
$plots
??????
$end