Hello. I have tried to calculate the electronic coupling between dye and H2O2, which is a part of the calculation of electron transfer from dye to H2O2. I intended dye in the reactant indicating negative charge and doublet state, and that in the product in the singlet ground state. Following it, I set up the CDFT-CI input and submitted the job.
$molecule
-1 2
C 1.4416816720 0.7959958748 0.9165782125
C 0.6549513616 1.8456224180 1.3697433690
C 0.1341679657 1.7940162441 2.6631639552
C 0.4119846469 0.6782839387 3.4814762044
C 1.2086647023 -0.3761940141 3.0377320825
C 1.7153419288 -0.3010270752 1.7472391229
C -0.6924786274 2.6895146583 3.4464287904
C -0.8762689308 2.0760147127 4.7038575600
N -0.2031463668 0.8575011938 4.7172065639
C -1.2891090917 3.9243729256 3.1890846174
C -2.0564332964 4.5224355706 4.1788598943
C -2.2365005424 3.8930420109 5.4198920829
C -1.6533845672 2.6647764812 5.7003719753
C -0.1588717542 -0.0491043926 5.8059047177
C 0.3667305528 0.3543751748 7.0307890509
C 0.3848923596 -0.5290871883 8.1016500173
C -0.0969277636 -1.8365777473 7.9710391034
C -0.6193634645 -2.2274383480 6.7325087936
C -0.6552276424 -1.3431320088 5.6632585179
C -0.0353703410 -2.7679446845 9.1182257020
C 1.0283275259 -2.7861136251 9.9831059860
C 1.1016267975 -3.6423816957 11.1198744980
C 0.1179681033 -4.5356501069 11.4548256660
C -1.0080185665 -4.5684801908 10.5648343461
C -1.0895513327 -3.6959505431 9.4122252586
N -2.0636967070 -5.3716819444 10.6845035762
S -3.0672505166 -5.0322399595 9.4516760500
N -2.2107630148 -3.8616392636 8.7109777794
C 0.2102544961 -5.4225993900 12.6366297039
C -0.6718632593 -5.2548180123 13.7301313944
C -0.5394923880 -6.0665398452 14.8382662684
C 0.4396511267 -7.0933270179 14.9360671452
C 1.2964679008 -7.2440128514 13.8144336398
C 1.1966591224 -6.4310848096 12.6967110554
C 2.1367802728 -6.6758256140 11.5390638942
C 0.4830603186 -7.8698185908 16.1192135429
C 1.3227886110 -8.9489107495 16.5138285945
C 2.3625975607 -9.4904527738 15.7185242581
C 1.1115761132 -9.5319815187 17.7955764763
N 3.2176157368 -9.9310025493 15.0614076432
O 0.2374556059 -9.1614716258 18.6116568436
O 1.9333940106 -10.5597952218 18.1186278392
C -1.7336569518 -4.1834120317 13.7167745269
H 1.8518094661 0.8229330935 -0.0880101531
H 0.4484479143 2.6967777839 0.7272938573
H 1.4264190774 -1.2239285061 3.6783721711
H 2.3377557245 -1.1092429191 1.3751021418
H -1.1577954331 4.4085470552 2.2255553424
H -2.5262621554 5.4830481819 3.9926425011
H -2.8465858051 4.3741717276 6.1784826548
H -1.8013979354 2.1791674114 6.6587975738
H 0.7531961823 1.3625414871 7.1411521737
H 0.7667649480 -0.1926444998 9.0603080989
H -1.0168865001 -3.2273831232 6.6120378516
H -1.0790511223 -1.6498884911 4.7122652152
H 1.8666149533 -2.1213899813 9.7965951088
H 1.9783961321 -3.5716220707 11.7563479245
H -1.2086337824 -5.9155165122 15.6828566425
H 2.0519497475 -8.0191887715 13.8199459345
H 2.8890136909 -5.8856225035 11.4407666578
H 2.6679217399 -7.6209056833 11.6790434720
H 1.6007131000 -6.7226741929 10.5850828598
H -0.2502417118 -7.6131868376 16.8775901796
H 1.6710219891 -10.8869067404 19.0062303208
H -2.1601563683 -4.0528498017 14.7153758319
H -1.3306462719 -3.2175241542 13.3926766854
H -2.5482721447 -4.4413627877 13.0325550720
O 0.1056166639 -10.2568112697 20.9919965561
H 0.1036881574 -9.7641058889 20.1124212230
O 0.9193910318 -11.3905207345 20.6369306047
H 0.2524953842 -12.0904951271 20.5393223575
$end
$rem
METHOD = CAM-B3LYP
BASIS = 6-31+G*
SYMMETRY = OFF
SYM_IGNORE = TRUE
UNRESTRICTED = TRUE
SCF_ALGORITHM = RCA_DIIS
SCF_CONVERGENCE = 8
MAX_SCF_CYCLES = 200
THRESH = 14
CDFTCI = TRUE
CDFTCI_PRINT = 2
CDFT_THRESH = 7
DFT_D = D3_ZERO
SOLVENT_METHOD = PCM
MEM_TOTAL = 54000
MEM_STATIC = 8000
$end
$cdft
1.0
1.0 1 67
1.0
1.0 1 67 S
--------------
0.0
1.0 1 67
0.0
1.0 1 67 S
$end
$pcm
THEORY CPCM
$end
$solvent
Dielectric 78.39
$end
However, there is SCF convergence issue. Considering the explanations for CDFT in Q-Chem manual,
more dense grid (SG-2) was tested too but it provided a similar tendency. Could you give me an advice to treat this issue? Thank you for your kind comments in advance.
-------------------------------------------------------
OpenMP Integral computing Module
-------------------------------------------------------
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 318.001540443914
Relative error = -0.3129967260 %
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 318.001540443914
Relative error = -0.3129967260 %
---------------------------------------
Cycle Energy DIIS Error
---------------------------------------
1 -2317.9681264161 3.99E-02
2 -2304.1562028547 4.10E-03
3 -2304.1624574616 4.05E-03
4 -2304.1684607752 3.99E-03
5 -2304.1742291191 3.94E-03
6 -2304.1797774117 3.89E-03
7 -2304.1851193036 3.85E-03
8 -2304.1902673161 3.80E-03
9 -2304.1952329575 3.75E-03
10 -2304.2000268155 3.71E-03
11 -2304.2046586592 3.67E-03
12 -2304.2091375087 3.63E-03
13 -2304.2134717110 3.59E-03
14 -2304.2176689984 3.55E-03
15 -2304.2217365498 3.51E-03
16 -2304.2256810346 3.47E-03
17 -2304.2295086572 3.44E-03
18 -2304.2332251966 3.40E-03
19 -2304.2368360540 3.37E-03
20 -2304.2403462682 3.34E-03
21 -2304.2437605515 3.30E-03
22 -2304.2470833208 3.27E-03
23 -2304.2503187139 3.24E-03
24 -2304.2534706123 3.21E-03
25 -2304.2565426640 3.18E-03
26 -2304.2595383001 3.15E-03
27 -2304.2624607526 3.13E-03
28 -2304.2653130655 3.10E-03
29 -2304.2680981051 3.07E-03
30 -2304.2708185816 3.05E-03
31 -2304.2734770577 3.02E-03
32 -2304.2760759510 3.00E-03
33 -2304.2786175563 2.97E-03
34 -2304.2811040422 2.95E-03
35 -2304.2835374670 2.92E-03
36 -2304.2859197804 2.90E-03
37 -2304.2882528382 2.88E-03
38 -2304.2905383965 2.86E-03
39 -2304.2927781399 2.83E-03
40 -2304.2949736505 2.81E-03
41 -2304.2971264505 2.79E-03
42 -2304.2992379858 2.77E-03
43 -2304.3013096348 2.75E-03
44 -2304.3033427149 2.73E-03
45 -2304.3053384812 2.71E-03
46 -2304.3072981398 2.69E-03
47 -2304.3092228437 2.67E-03
48 -2304.3111137056 2.66E-03
49 -2304.3129718047 2.64E-03
50 -2304.3147982235 2.62E-03 Done RCA. Switching to DIIS
51 -2280.6368036369 3.19E-03
52 -38048.6543268810 1.01E+00
53 -38466.4650297180 9.85E-01
54 -38544.5632716962 9.79E-01
55 -37804.8943324800 1.02E+00
56 -37821.2989438169 1.02E+00
57 -37092.3396863271 1.05E+00
58 -37215.7874075679 1.05E+00
59 -37213.2948842934 1.05E+00
60 -37260.3352907686 1.04E+00
61 -37277.4668534616 1.04E+00
62 -37177.2022308505 1.04E+00
63 -37074.6163068897 1.05E+00
64 -37043.9550593695 1.05E+00
65 -37079.8979418483 1.05E+00
66 -41060.7953250748 4.70E-01
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.042579677649
Relative error = 0.0133478613 %
67 -48563.1835958344 2.77E-01
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.057854015960
Relative error = 0.0181360552 %
68 -48783.8442430928 1.45E-01
69 -45907.9865531915 1.30E-01
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.062246987649
Relative error = 0.0195131623 %
70 -46649.5494287290 9.21E-02
71 -47722.8543121855 6.94E-02
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.041289008109
Relative error = 0.0129432627 %
72 -48390.0311882042 5.33E-02
73 -48150.7236732649 6.09E-02
Inaccurate integrated density:
Number of electrons = 319
Numerical integral = 319.035433846978
Relative error = 0.0111077890 %
74 -48856.3541936928 5.57E-02
75 -48647.8243775495 4.79E-02
76 -49192.3983285075 2.47E-02
77 -48967.5938841930 3.66E-02
78 -49149.2807739707 1.60E-02
79 -49173.0530873448 2.09E-02
80 -49165.7375795098 1.24E-02
81 -49246.0468272284 1.23E-02
82 -49208.8705458530 6.19E-03
83 -49203.8611726063 1.07E-02
84 -49225.2601352762 4.70E-03
85 -49223.6564311864 4.13E-03
86 -49206.0280936272 6.90E-03
87 -49223.4972156756 1.65E-03
88 -49227.1056970573 1.26E-03
89 -49224.0508810993 1.02E-03
90 -49225.9655010744 7.97E-04
91 -49225.7813041486 6.65E-04
92 -49225.4981806053 6.45E-04
93 -49225.2955719740 5.42E-04
94 -49225.1246122827 4.52E-04
95 -49224.7896288044 3.14E-04
96 -49224.7757962654 1.99E-04
97 -49224.6964264745 1.38E-04
98 -49224.6802569561 1.09E-04
99 -49224.6977355697 8.31E-05
100 -49224.7035894015 7.19E-05
101 -49224.7592810717 5.96E-05
102 -49224.7731142717 5.43E-05
103 -49224.7813722824 4.85E-05
104 -49224.7738797404 4.68E-05
105 -49229.4034234842 3.09E-04
106 -49229.4038739041 3.09E-04
107 -49229.4015388505 3.08E-04
108 -49229.4128926071 3.09E-04
109 -49229.4204501648 3.07E-04
110 -49229.4182099293 3.05E-04
111 -49229.4209402145 3.05E-04
112 -49229.4139431345 3.04E-04
113 -49229.4235315577 3.03E-04
114 -49229.4299559001 3.01E-04
115 -49229.4394202175 3.04E-04
116 -49229.4366788807 3.03E-04
117 -49229.4046159521 3.04E-04
118 -49229.4033316897 2.98E-04
119 -49229.3984023484 2.99E-04
120 -49229.8188918839 9.93E-04
121 -49229.8293553535 8.09E-04
122 -49229.8707616226 3.78E-04
123 -49229.8631798032 2.60E-04
124 -49229.8863001613 4.93E-05
125 -49229.8940981754 3.20E-05
126 -49229.8856063916 2.61E-05
127 -49229.8832375062 2.87E-05
128 -49229.8866487348 2.94E-05
129 -49229.8953451985 2.21E-05
130 -49229.9019043575 2.20E-05
131 -49229.9081149329 1.57E-05
132 -49229.9120011560 1.27E-05
133 -49229.9154360210 9.98E-06
134 -49229.9209618684 8.74E-06
135 -49228.7591915849 3.70E-04
136 -49228.7587355591 3.70E-04
137 -49228.7587058713 3.70E-04
138 -49228.7588568942 3.71E-04
139 -49228.7599916302 3.76E-04
140 -49228.7585467970 3.73E-04
141 -49228.7590210581 3.65E-04
142 -49228.7568286464 3.47E-04
143 -49228.7542602760 3.20E-04
144 -49228.7584330301 3.49E-04
145 -49228.7544113971 3.22E-04
146 -49228.7532995613 3.17E-04
147 -49228.7550947012 3.24E-04
148 -49228.7547238870 3.24E-04
149 -49228.7520617104 3.10E-04
150 -49228.4044204250 4.51E-04
151 -49228.4043413000 4.51E-04
152 -49228.4042854731 4.52E-04
153 -49228.4041245249 4.52E-04
154 -49228.4031091019 4.53E-04
155 -49228.4012276966 4.55E-04
156 -49228.3977942420 4.59E-04
157 -49228.3948245447 4.63E-04
158 -49228.3915185936 4.66E-04
159 -49228.4116321265 4.39E-04
160 -49228.4512080296 2.03E-04
161 -49228.4427037424 5.19E-05
162 -49228.4550860027 7.63E-05
163 -49228.4501322927 1.63E-05
164 -49228.4522850111 9.19E-06
165 -49227.2185538749 2.92E-04
166 -49227.2185461154 2.91E-04
167 -49227.2184028683 2.91E-04
168 -49227.2217793188 3.02E-04
169 -49227.2121225110 2.49E-04
170 -49227.2022635888 2.14E-04
171 -49227.2007699111 2.09E-04