Hello,
I am a grad student working on a project on the photisomerization of 2'-hydroxychalcone. I was instructed to create a PES surface for the triplet state. My first attempt did not produce accurate results by using the method of:
%chk=r66a20.chk
# opt=modredundant ub3lyp/6-311g(d,p) nosymm empiricaldispersion=gd3
H atom moved by 0.66 ratio and 200 degrees torsional rotation
0 3
C 4.40955200 -1.07991300 -0.54555900
C 3.26596800 -1.74755000 -0.09909700
C 2.01417800 -1.42748400 -0.63366800
C 1.89642800 -0.41766900 -1.60620700
C 3.05378000 0.22560800 -2.07096300
C 4.30412000 -0.09762500 -1.53408500
C 0.59255400 -0.09649200 -2.22324900
C -0.55116400 0.12512000 -1.55522300
C -0.64735300 0.50053500 -0.12258300
O 0.34423300 1.01373800 0.46366800
C -1.90915400 0.31643500 0.63358200
C -3.15247100 0.58942200 0.03132200
C -4.33985300 0.42672200 0.74976200
C -4.30311100 -0.00451700 2.07603100
C -3.07829900 -0.27235000 2.68958800
C -1.87966600 -0.11514800 1.97776200
O -0.66382100 -0.40167900 2.59940300
H 5.37814800 -1.33016300 -0.13247600
H 3.35032800 -2.51880500 0.65556100
H 1.14048600 -1.97116500 -0.29583500
H 2.98682100 0.98376600 -2.84181500
H 5.19191700 0.41070500 -1.88749300
H 0.55957000 -0.05444000 -3.30552000
H -1.46703200 0.04969000 -2.12553300
H -3.21091500 0.95579300 -0.98478200
H -5.29020100 0.64320200 0.27899600
H -5.22451200 -0.12796000 2.63040400
H -3.06071800 -0.60621700 3.71928400
H -0.26302800 0.16107800 1.75025600
B 10 29 F
B 17 29 F
D 9 8 7 4 F
and then I used TD-DFT:
%chk=TD_r66a20.chk
#p td=50-50 b3lyp/6-311g(d,p) guess=read geom=modredundant
empiricaldispersion=gd3
0 1
C 4.57698700 -1.53187000 -1.36424900
C 3.75481000 -1.51008200 -0.23758000
C 2.55798100 -0.80468800 -0.24377800
C 2.14632500 -0.10708600 -1.39547000
C 2.99699900 -0.13134300 -2.51984500
C 4.19414400 -0.83516100 -2.50858000
C 0.89159700 0.62999000 -1.55114300
C -0.27435800 0.70469200 -0.86532400
C -0.59792900 0.35067600 0.52831800
O 0.30513800 0.24919700 1.38241800
C -2.01433100 0.18454400 0.90698200
C -3.03855200 0.09651400 -0.06205900
C -4.36552400 -0.05278100 0.28825300
C -4.71245400 -0.11193000 1.64622500
C -3.74051600 -0.04526600 2.62493200
C -2.38264300 0.08394500 2.28222800
O -1.50585900 0.10857200 3.28772500
H 5.51156300 -2.08122700 -1.34739000
H 4.05390600 -2.04016600 0.65965800
H 1.94681000 -0.76569400 0.64361800
H 2.70339300 0.40370600 -3.41709000
H 4.82662300 -0.83984000 -3.38890700
H 0.83873200 1.11664200 -2.52366400
H -1.06583700 1.23983900 -1.37662000
H -2.77550200 0.12198400 -1.11161000
H -5.12838300 -0.12504600 -0.47694700
H -5.75246200 -0.22022600 1.93411400
H -3.98663500 -0.10382500 3.67800000
H -0.51723700 0.14856600 2.81931600
B 10 29 F
B 17 29 F
D 4 7 8 9 F
Using TD-DFT I got results that made chemical sense for a T1 state. Any help would be much appreciated
The image labeled T1 is from TD-DFT
Dear Peyton, did you make sure that you are always comparing the same T1 excited state?
I've modeled UDFT and TDDFT excited states, both open singlet and triplet, and I've obtained quite similar results. However, changing the geometry also changes the distribution of the excited states, such that T1 may have been moved to other Tn position.
Best, Pablo
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