[DFTB-Plus-User] DFTB for charged system
冯帅
hffsh.1982 at 163.com
Sat Jan 31 02:52:09 CET 2015
Dear All:
We have calculated a system of Cobalt(III) complex ( charge, +3 and multiplicity,1) and netrual organic dye ( charge, 0 and multiplicity,1) by DFTB. The distance optimized by Gaussian 09 between Cobalt(III) complex and netrual organic dye is within 10 angstroms. However, the result obtained from DFTB (both OPT and MD) indicated that two molecules are far away from each other. The result deviate from the physical truth. I attached the dftb_in.hsd and geom-start.gen to search help.
I would be really thankful for any help.
Best regards.
Shuai Feng
dftb_in.hsd
Geometry = GenFormat {
<<< "geom_start.gen"
}
Driver = VelocityVerlet {
Steps = 6000
TimeStep [Femtosecond] = 1.000000000000000
Thermostat = None {
InitialTemperature [Kelvin] = 300.0000000000
}
OutputPrefix = "geom.out"
MDRestartFrequency = 1
MovedAtoms = "1:-1"
Velocities = {}
KeepStationary = Yes
ConvergentForcesOnly = Yes
}
Hamiltonian = DFTB {
SCC = Yes
SCCTolerance = 1.0E-005
MaxSCCIterations = 10000
Mixer = Anderson {
MixingParameter = 5.000000000000000E-002
Generations = 8
InitMixingParameter = 1.000000000000000E-002
DynMixingParameters = {}
DiagonalRescaling = 1.000000000000000E-002
}
MaxAngularMomentum = {
C = "p"
N = "p"
O = "p"
H = "s"
Co = "d"
}
Charge = 3.000000000000000E+000
SpinPolarisation = {}
Eigensolver = Standard {}
Dispersion = LennardJones {
Parameters = UFFParameters {}
}
Filling = Fermi {
Temperature [Kelvin] = 100
}
SlaterKosterFiles = {
C-C = "/home/sunzhuzhu/dft_b/sk/mio-1-1/C-C.skf"
C-N = "/home/sunzhuzhu/dft_b/sk/mio-1-1/C-N.skf"
C-O = "/home/sunzhuzhu/dft_b/sk/mio-1-1/C-O.skf"
C-H = "/home/sunzhuzhu/dft_b/sk/mio-1-1/C-H.skf"
C-Co = "/home/sunzhuzhu/dft_b/sk/trans3d-0-1/C-Co.skf"
N-C = "/home/sunzhuzhu/dft_b/sk/mio-1-1/N-C.skf"
N-N = "/home/sunzhuzhu/dft_b/sk/mio-1-1/N-N.skf"
N-O = "/home/sunzhuzhu/dft_b/sk/mio-1-1/N-O.skf"
N-H = "/home/sunzhuzhu/dft_b/sk/mio-1-1/N-H.skf"
N-Co = "/home/sunzhuzhu/dft_b/sk/trans3d-0-1/N-Co.skf"
O-C = "/home/sunzhuzhu/dft_b/sk/mio-1-1/O-C.skf"
O-N = "/home/sunzhuzhu/dft_b/sk/mio-1-1/O-N.skf"
O-O = "/home/sunzhuzhu/dft_b/sk/mio-1-1/O-O.skf"
O-H = "/home/sunzhuzhu/dft_b/sk/mio-1-1/O-H.skf"
O-Co = "/home/sunzhuzhu/dft_b/sk/trans3d-0-1/O-Co.skf"
H-C = "/home/sunzhuzhu/dft_b/sk/mio-1-1/H-C.skf"
H-N = "/home/sunzhuzhu/dft_b/sk/mio-1-1/H-N.skf"
H-O = "/home/sunzhuzhu/dft_b/sk/mio-1-1/H-O.skf"
H-H = "/home/sunzhuzhu/dft_b/sk/mio-1-1/H-H.skf"
H-Co = "/home/sunzhuzhu/dft_b/sk/trans3d-0-1/H-Co.skf"
Co-C = "/home/sunzhuzhu/dft_b/sk/trans3d-0-1/Co-C.skf"
Co-N = "/home/sunzhuzhu/dft_b/sk/trans3d-0-1/Co-N.skf"
Co-O = "/home/sunzhuzhu/dft_b/sk/trans3d-0-1/Co-O.skf"
Co-H = "/home/sunzhuzhu/dft_b/sk/trans3d-0-1/Co-H.skf"
Co-Co = "/home/sunzhuzhu/dft_b/sk/trans3d-0-1/Co-Co.skf"
}
ReadInitialCharges = No
PolynomialRepulsive = {}
OldRepulsiveSum = No
OrbitalResolvedSCC = No
OldSKInterpolation = No
OnsiteCorrection = No
ElectricField = {}
DampXH = No
ThirdOrder = No
ThirdOrderFull = No
}
Options = {
WriteAutotestTag = Yes
RandomSeed = 12321
WriteEigenvectors = No
WriteDetailedXML = No
WriteResultsTag = No
WriteDetailedOut = Yes
WriteBandOut = Yes
AtomResolvedEnergies = No
WriteHS = No
WriteRealHS = No
MinimiseMemoryUsage = No
ShowFoldedCoords = No
}
ParserOptions = {
ParserVersion = 4
WriteHSDInput = Yes
WriteXMLInput = No
StopAfterParsing = No
IgnoreUnprocessedNodes = No
}
Analysis = {
ProjectStates = {}
}
geom-start.gen
199 C
C N O H Co
1 2 -1.65231125 -0.20960846 -1.17388955
2 1 -2.53762985 -1.31711677 -1.02592980
3 1 -3.71045970 -1.39717344 -1.78428353
4 1 -2.25954205 -2.34013523 -0.11029411
5 1 -4.57877946 -2.47121913 -1.62511341
6 4 -3.93822612 -0.62002788 -2.50389397
7 1 -3.12478848 -3.41708591 0.03157295
8 4 -1.36439642 -2.28557655 0.49777128
9 1 -4.30895010 -3.50784116 -0.71804285
10 4 -5.47143396 -2.51870480 -2.23852893
11 4 -2.88880077 -4.19011220 0.75058101
12 1 -2.19813251 1.10617652 -1.21100409
13 1 -1.80128746 2.02312288 -2.19084469
14 1 -3.16385675 1.49946687 -0.27595117
15 1 -2.35497649 3.29805712 -2.22598745
16 4 -1.06810949 1.73257721 -2.93373345
17 1 -3.72355479 2.76944235 -0.32809546
18 4 -3.47356305 0.80474025 0.49564030
19 1 -3.33108600 3.70206275 -1.30173638
20 4 -2.04583997 3.98270536 -3.00780033
21 4 -4.46507064 3.04837698 0.40866220
22 1 -0.26676470 -0.41607322 -1.30310790
23 1 0.23772729 -1.55515304 -1.95487855
24 1 0.65659301 0.50749384 -0.77982412
25 1 1.60224542 -1.75880465 -2.07309996
26 4 -0.44775538 -2.27577320 -2.38183300
27 1 2.01956440 0.29733226 -0.90265985
28 4 0.29763937 1.38495299 -0.25721069
29 1 2.53359103 -0.84121390 -1.55298684
30 4 1.94866613 -2.63537518 -2.60916027
31 4 2.69724514 1.01387571 -0.45436296
32 1 -5.27898540 -4.61853102 -0.53986483
33 1 -5.67990253 -5.09306502 0.73681207
34 1 -5.82411714 -5.25763438 -1.65476776
35 1 -6.58205286 -6.14727983 0.84654852
36 1 -6.73033903 -6.31514333 -1.56340069
37 1 -7.11066996 -6.76008480 -0.29793828
38 4 -6.89454445 -6.52838861 1.80794876
39 4 -7.12532119 -6.76184608 -2.46460470
40 1 -3.88071417 5.08140137 -1.34446119
41 1 -4.25415817 5.72098945 -2.55578008
42 1 -4.03060045 5.81476364 -0.16683080
43 1 -4.75533736 7.01940397 -2.54433810
44 1 -4.53033578 7.11760936 -0.13642227
45 4 -3.76326982 5.34278527 0.77190976
46 1 -4.89720227 7.72083594 -1.33881941
47 4 -5.03980883 7.52458947 -3.45608499
48 4 -4.63246108 7.62930863 0.80972053
49 3 -4.07341376 5.00859978 -3.70161431
50 3 -5.40255235 8.97973339 -1.45723368
51 1 -5.57782644 9.77313743 -0.27356244
52 4 -6.25584426 9.25822346 0.41718886
53 4 -4.61155163 9.90469424 0.22747447
54 1 -4.38267646 5.61074701 -4.96739719
55 4 -5.44553857 5.87733921 -4.99916273
56 4 -3.79443436 6.52752910 -5.09149862
57 3 -7.98508395 -7.77559017 -0.05746420
58 1 -8.57342406 -8.46835208 -1.16885400
59 4 -9.13691213 -7.76003044 -1.78758422
60 4 -7.78327471 -8.91162753 -1.78620845
61 4 -5.54409261 -4.90246088 -2.64007450
62 3 -5.12378755 -4.48197791 1.81913973
63 1 -5.45347354 -4.94692795 3.13665500
64 4 -6.53232124 -4.84689347 3.30300378
65 4 -5.18854362 -6.00675389 3.22821717
66 1 -4.04409523 4.59946871 -6.05031631
67 1 -4.32524839 5.13059420 -7.46061295
68 4 -4.62412399 3.68732574 -5.87364655
69 4 -2.98706514 4.32829295 -5.95749407
70 1 -3.98434092 4.11700947 -8.55876230
71 4 -5.38311195 5.40981113 -7.54212346
72 4 -3.75011461 6.05003239 -7.62677053
73 1 -4.25929915 4.63276650 -9.97577556
74 4 -2.92642953 3.83692910 -8.47572829
75 4 -4.55848564 3.19663939 -8.39165536
76 4 -5.31665090 4.91190891 -10.05876512
77 4 -3.68653300 5.55329526 -10.14149265
78 1 -6.15442537 11.11370029 -0.69808883
79 1 -6.38582564 12.05444870 0.48987883
80 4 -7.09846685 10.93845671 -1.22517844
81 4 -5.46987834 11.57898684 -1.41548314
82 1 -6.97558497 13.40796576 0.07793215
83 4 -7.05786238 11.57276404 1.21109937
84 4 -5.43700746 12.21888389 1.01561547
85 1 -7.21090273 14.35686005 1.25849541
86 4 -6.30482106 13.89022163 -0.64463623
87 4 -7.92469901 13.24366744 -0.44809535
88 4 -7.87884159 13.87320724 1.98154093
89 4 -6.26176441 14.52170942 1.78268321
90 1 -9.48775192 -9.54284009 -0.60407043
91 1 -10.18471587 -10.36137413 -1.69672457
92 4 -10.23554325 -9.06408377 0.03735327
93 4 -8.89501681 -10.20463803 0.03665451
94 1 -11.10482759 -11.44910050 -1.13126849
95 4 -10.76955363 -9.69121085 -2.33903703
96 4 -9.42997915 -10.82671822 -2.34291291
97 1 -11.81120223 -12.27697533 -2.21069947
98 4 -10.51927004 -12.11869487 -0.48833187
99 4 -11.85801813 -10.98369818 -0.48265966
100 4 -12.39719724 -11.60764047 -2.85216229
101 4 -11.05814479 -12.74008693 -2.85979303
102 1 -4.67414683 -4.10921748 4.13723703
103 1 -4.94386988 -4.53899679 5.58384553
104 4 -4.94408168 -3.05615260 4.00440138
105 4 -3.60566578 -4.19656796 3.91332011
106 1 -4.17386845 -3.70596899 6.61480524
107 4 -6.01874452 -4.46522908 5.79146395
108 4 -4.67916308 -5.59682283 5.70498183
109 1 -4.43963307 -4.13177764 8.06302715
110 4 -3.09834678 -3.77838154 6.40850880
111 4 -4.43804588 -2.64746953 6.49516300
112 4 -5.51471852 -4.06011659 8.26769814
113 4 -4.17632928 -5.18982280 8.18121458
114 1 -3.66829218 -3.29648276 9.08903963
115 4 -3.87972976 -3.62376826 10.11078083
116 4 -2.58810980 -3.37626920 8.93081585
117 4 -3.93577296 -2.23751691 9.01662735
118 1 -12.72579670 -13.36235110 -1.63580460
119 4 -13.21426500 -13.93434559 -2.42955375
120 4 -12.16125912 -14.06699943 -1.01693119
121 4 -13.51008866 -12.92632766 -1.00890178
122 1 -7.80360281 15.70543434 0.83976664
123 4 -8.77042034 15.57419653 0.34356067
124 4 -7.95869205 16.35878132 1.70282885
125 4 -7.14173100 16.22773643 0.14165009
126 1 -3.91359241 3.61427357 -11.06584913
127 4 -4.11972501 4.01195368 -12.06343537
128 4 -2.85426459 3.34100127 -11.02890652
129 4 -4.49660997 2.69547208 -10.94691902
130 1 4.05010115 -1.07205077 -1.68904342
131 1 4.56171324 -2.13418471 -2.29581998
132 4 4.67350542 -0.28567802 -1.24276230
133 1 3.68756696 -3.23684489 -2.92160654
134 2 3.02911912 -4.06742010 -3.39297823
135 1 6.07822343 -2.36503477 -2.43185341
136 3 6.69436474 -3.28943548 -2.96045064
137 3 6.80360420 -1.36774137 -1.86560382
138 4 7.75456777 -1.53772595 -1.96527523
139 5 -14.47530847 1.68457297 -0.18251724
140 1 -13.11836992 3.61707909 1.30088943
141 1 -12.77313126 4.85155525 1.84692101
142 1 -13.46689242 5.99149309 1.44418023
143 1 -14.48847346 5.87009157 0.50382604
144 1 -14.78903450 4.61035512 -0.00388840
145 1 -12.46612260 2.34589314 1.63521450
146 1 -11.37802727 2.21620116 2.49610513
147 1 -10.84801368 0.94973219 2.73650040
148 1 -11.41943827 -0.15748970 2.11205198
149 1 -12.50363944 0.03506723 1.26196440
150 4 -11.97761349 4.92468321 2.57745579
151 4 -13.20972265 6.95919391 1.86087818
152 4 -15.05183987 6.72953071 0.16033430
153 4 -15.56926049 4.47548558 -0.73909056
154 4 -10.94731927 3.08873742 2.97041438
155 4 -10.00062717 0.83340507 3.40343878
156 4 -11.04159250 -1.16028681 2.27237964
157 4 -12.97962129 -0.79771258 0.76492322
158 2 -14.11707480 3.51520165 0.38503887
159 2 -13.01248293 1.25632301 1.03452348
160 1 -17.09252887 1.94426966 0.74453292
161 1 -18.17856782 1.99681226 1.61579280
162 1 -17.97951892 1.72342541 2.96803312
163 1 -16.69940535 1.40361863 3.41709821
164 1 -15.65463052 1.36720822 2.49947814
165 1 -17.16617745 2.20786599 -0.69685598
166 1 -18.34082465 2.48974320 -1.39154355
167 1 -18.27942403 2.72555690 -2.76393149
168 1 -17.04508556 2.67411389 -3.40918121
169 1 -15.90717160 2.38724057 -2.66198925
170 4 -19.16469196 2.24979409 1.24803958
171 4 -18.81536099 1.76113691 3.65807940
172 4 -16.49947119 1.18261541 4.45887667
173 4 -14.64944617 1.11517250 2.80468073
174 4 -19.29010151 2.52287088 -0.87231397
175 4 -19.18535417 2.94567592 -3.31817118
176 4 -16.95039960 2.85223923 -4.47381761
177 4 -14.93129358 2.34525797 -3.12320717
178 2 -15.85110341 1.62849031 1.19757296
179 2 -15.96994663 2.16412564 -1.33993844
180 1 -13.04179892 0.51494006 -2.26890173
181 1 -12.10908294 0.34597674 -3.29023921
182 1 -11.28080649 1.41173975 -3.63791663
183 1 -11.40607491 2.62171260 -2.95752396
184 1 -12.35587058 2.72963470 -1.94671088
185 1 -13.97141395 -0.52304980 -1.80947347
186 1 -14.08014886 -1.79337881 -2.37164210
187 1 -15.00292342 -2.69429490 -1.84274667
188 1 -15.79348893 -2.30466931 -0.76291994
189 1 -15.63971401 -1.02278416 -0.24469713
190 4 -12.02684679 -0.60247146 -3.80551540
191 4 -10.54922269 1.29501451 -4.43003042
192 4 -10.78483181 3.47669616 -3.19643928
193 4 -12.48945381 3.65328443 -1.40219744
194 4 -13.45827185 -2.07628410 -3.21132843
195 4 -15.10030168 -3.68601826 -2.27082230
196 4 -16.52115315 -2.97352908 -0.31885825
197 4 -16.22730276 -0.68552687 0.59701940
198 2 -13.15275462 1.70153711 -1.61592662
199 2 -14.74884239 -0.15858604 -0.75637656
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