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#1 Re: Multiwfn and wavefunction analysis » Using Multiwfn to calculate ELF-pi isosurface map for benzene (video) » 2018-12-20 07:51:16
Why the ELF values are always less in double bond than single bonds.?
i have done the electron localization function (ELF) analysis for my thioamide complexes. in the case of simple thioamide , C=S bond shows low elf value. after coordination of sulphur with metal ions the C-S bond (C-S-Cu-S-C) show higher elf value in complex.. why
#2 Re: Multiwfn and wavefunction analysis » Generate electrostatic potential grid cube based on atomic charges » 2018-10-03 13:16:19
dear sir,
I tried to calculate the electrostatic potential surfaces of molecule by using multiwfn. package. but i could not succeed. the color is not changed which you have mentioned in the manual. here i have attached the image please check 
i used the following manual. but i could not succeed.
Plotting electrostatic potential colored molecular surface map
with ESP surface extrema via Multiwfn and VMD
#3 Re: Multiwfn and wavefunction analysis » Charge decomposition analysis » 2018-06-08 14:00:48
Hi,
yes, i have practiced the given example (COBH3), i got exact results
============= Charge decomposition analysis (CDA) result =============
d = The number of electrons donated from fragment 1 to fragment 2
b = The number of electrons back donated from fragment 2 to fragment 1
r = The number of electrons involved in repulsive polarization
Orb. Occ. d b d - b r
1 2.000000 -0.000004 -0.000000 -0.000004 -0.000001
2 2.000000 0.001119 -0.000023 0.001141 0.000326
3 2.000000 -0.000002 -0.000471 0.000469 0.000313
4 2.000000 -0.013250 -0.000704 -0.012546 -0.005676
5 2.000000 0.041648 -0.003309 0.044957 0.232262
6 2.000000 0.037385 -0.020136 0.057521 0.212422
7 2.000000 -0.000543 0.000647 -0.001190 0.022166
8 2.000000 -0.000543 0.000647 -0.001190 0.022166
9 2.000000 0.171353 0.026952 0.144401 -0.741381
10 2.000000 -0.000569 0.043713 -0.044281 -0.038916
11 2.000000 -0.000569 0.043713 -0.044282 -0.038916
12 0.000000 0.000000 0.000000 0.000000 0.000000
13 0.000000 0.000000 0.000000 0.000000 0.000000
14 0.000000 0.000000 0.000000 0.000000 0.000000
15 0.000000 0.000000 0.000000 0.000000 0.000000
......
-------------------------------------------------------------------
Sum: 22.000000 0.236023 0.091027 0.144996 -0.335233
========== Extended Charge decomposition analysis (ECDA) ==========
Contribution to all occupied complex orbital:
Occupied, virtual orbitals of fragment 1: 680.4194% 8.0593%
Occupied, virtual orbitals of fragment 2: 390.3988% 21.1226%
Contribution to all virtual complex orbital:
Occupied, virtual orbitals of fragment 1: 19.5806% 2291.9407%
Occupied, virtual orbitals of fragment 2: 9.6012% 1678.8774%
PL( 1) + CT( 1-> 2) = 0.3916 PL( 1) + CT( 2-> 1) = 0.1612
PL( 2) + CT( 1-> 2) = 0.4225 PL( 2) + CT( 2-> 1) = 0.1920
The net electrons obtained by frag. 2 = CT( 1-> 2) - CT( 2-> 1) = 0.2304
Hi,
Here i have attached the input keywords which i have used for my calculations.
%chk=/home/hbs/saravanan/mwfn/ao-rs-06-135/ao-rs-06-135-full/ao-rs-06-135-full.chk
%mem=8000mb
#p b3pw91/gen pop=full nosymm scf=qc iop(3/33=1)
Charge = 0 Multiplicity = 1
.
.
.
.
.
C H N O F
6-31G*
****
Hg Pd
SDD
****
Hg Pd
SDD
this is the full table of my compound generated from Multiwfn package. i am getting big negative value in donation and back-donation part as well as (r). my question, should i consider the negative sign or ignore while doing interpretation of results.
============= Charge decomposition analysis (CDA) result =============
d = The number of electrons donated from fragment 1 to fragment 2
b = The number of electrons back donated from fragment 2 to fragment 1
r = The number of electrons involved in repulsive polarization
Orb. Occ. d b d - b r
1 2.000000 -0.011833 -0.000599 -0.011234 -0.034262
2 2.000000 -0.263998 -0.013001 -0.250997 -0.580440
3 2.000000 -0.001399 -0.000173 -0.001226 -0.001374
4 2.000000 -0.003817 -0.000044 -0.003773 -0.002197
5 2.000000 -0.035238 -0.028692 -0.006546 -0.293318
6 2.000000 -0.015995 -0.119126 0.103131 -0.191063
7 2.000000 -0.043612 -0.012756 -0.030856 -0.023937
8 2.000000 -4.337335 -0.126519 -4.210815 -5.232940
9 2.000000 -0.115601 -0.002175 -0.113426 -0.111989
10 2.000000 -2.040211 -0.096093 -1.944119 -4.460153
11 2.000000 -0.020226 -0.001187 -0.019039 -0.010735
12 2.000000 -0.045644 -0.000342 -0.045301 -0.017857
13 2.000000 -0.541964 -0.034649 -0.507316 -0.742934
14 2.000000 -0.045001 -0.002495 -0.042506 -0.002823
15 2.000000 -0.994313 -0.030832 -0.963481 -1.922312
16 2.000000 -0.038589 -0.000334 -0.038254 -0.039852
17 2.000000 -0.004279 -0.000130 -0.004148 -0.004423
18 2.000000 -0.000002 0.000000 -0.000002 -0.000000
19 2.000000 -0.000002 0.000000 -0.000002 -0.000002
20 2.000000 -0.000002 -0.000002 0.000000 -0.000008
21 2.000000 -0.000002 -0.000001 -0.000000 -0.000005
22 2.000000 -0.000002 0.000001 -0.000003 -0.000011
23 2.000000 -0.000001 0.000000 -0.000001 -0.000001
24 2.000000 -0.112583 -0.015800 -0.096783 -0.633400
25 2.000000 -0.101227 -0.100097 -0.001130 -1.146120
26 2.000000 -0.000046 -0.000045 -0.000001 -0.000541
27 2.000000 -0.000022 -0.000005 -0.000017 -0.000316
28 2.000000 -0.000006 -0.000011 0.000005 -0.000000
29 2.000000 -0.000006 -0.000010 0.000004 -0.000000
30 2.000000 -0.472188 -0.004323 -0.467865 -0.523543
31 2.000000 -0.002157 0.011264 -0.013421 -0.012008
32 2.000000 -0.007099 -0.001330 -0.005769 -0.006244
33 2.000000 0.001011 -0.000019 0.001031 0.000987
34 2.000000 0.000786 -0.000024 0.000810 0.001460
35 2.000000 -7.333429 -0.378378 -6.955050 -16.209261
36 2.000000 -0.000309 -0.004581 0.004272 -0.026216
37 2.000000 -0.049575 -0.001249 -0.048326 -0.061863
38 2.000000 -0.537106 -0.526750 -0.010356 -6.255030
39 2.000000 -7.021851 -0.084345 -6.937506 -10.495233
40 2.000000 -0.060846 -0.063703 0.002856 -0.204494
41 2.000000 -0.067059 -0.002135 -0.064924 -0.078998
42 2.000000 -0.022888 -0.025843 0.002955 -0.046891
43 2.000000 -0.000020 -0.000018 -0.000002 -0.000021
44 2.000000 -0.000003 -0.000001 -0.000002 -0.000011
45 2.000000 -0.000062 -0.000068 0.000006 -0.000338
46 2.000000 -0.000013 -0.000001 -0.000012 -0.000041
47 2.000000 0.001434 -0.000008 0.001441 -0.000135
48 2.000000 0.000974 -0.000007 0.000980 -0.000038
49 2.000000 0.000872 -0.000004 0.000876 -0.000030
50 2.000000 0.000841 -0.000004 0.000845 -0.000031
51 2.000000 0.000146 -0.000001 0.000146 -0.000026
52 2.000000 0.000142 -0.000001 0.000143 -0.000023
53 2.000000 0.000100 -0.000001 0.000101 -0.000011
54 2.000000 0.000099 -0.000001 0.000101 -0.000012
55 2.000000 0.000118 -0.000000 0.000118 -0.000009
56 2.000000 0.000170 -0.000000 0.000171 -0.000021
57 2.000000 -0.000019 -0.000000 -0.000019 -0.000006
58 2.000000 -0.000019 -0.000000 -0.000019 -0.000006
59 2.000000 -0.000019 -0.000002 -0.000017 -0.000017
60 2.000000 -0.000068 -0.000001 -0.000066 -0.000005
61 2.000000 0.000009 -0.000000 0.000009 -0.000006
62 2.000000 0.000009 -0.000000 0.000009 -0.000006
63 2.000000 -0.000795 -0.000001 -0.000794 -0.000010
64 2.000000 -0.001005 -0.000008 -0.000998 0.000019
65 2.000000 -1.916616 -0.062876 -1.853741 -2.842701
66 2.000000 -5.501540 -0.011465 -5.490075 -9.218540
67 2.000000 -0.106480 -0.009478 -0.097002 -0.059897
68 2.000000 -4.161118 -0.306454 -3.854664 -11.003741
69 2.000000 -0.168186 -0.001109 -0.167077 -0.280903
70 2.000000 -0.080651 -0.036945 -0.043706 -0.641289
71 2.000000 -0.004881 -0.001285 -0.003596 -0.015924
72 2.000000 -1.940162 -0.227351 -1.712811 -2.994661
73 2.000000 -34.525522 -1.829535 -32.695987 -95.243138
74 2.000000 -0.725618 -0.136254 -0.589364 0.129161
75 2.000000 -0.092673 -0.004727 -0.087946 0.142251
76 2.000000 -0.303986 -0.284813 -0.019173 -1.055619
77 2.000000 -1.512396 -0.034934 -1.477461 -0.948604
78 2.000000 -2.608053 -0.302986 -2.305067 -2.460384
79 2.000000 -1.541100 -0.025848 -1.515252 -1.177797
80 2.000000 -12.265021 -0.306840 -11.958181 -20.607589
81 2.000000 -38.765043 -2.925538 -35.839505 -90.763749
82 2.000000 -1.187061 0.014788 -1.201849 -1.182065
83 2.000000 -13.841587 -0.158760 -13.682827 -20.114417
84 2.000000 -2.713663 -0.235069 -2.478594 -2.736502
85 2.000000 -0.001009 0.000178 -0.001187 -0.003615
86 2.000000 -0.114655 0.007679 -0.122334 -0.165142
87 2.000000 -1.951281 -0.138006 -1.813275 -1.891299
88 2.000000 -21.948001 -0.256779 -21.691222 -34.058409
89 2.000000 -0.017926 -0.002335 -0.015592 0.022783
90 2.000000 -0.022072 -0.002683 -0.019389 -0.038725
91 2.000000 -0.000019 -0.000024 0.000005 -0.000088
92 2.000000 -0.000370 -0.000193 -0.000177 -0.000373
93 2.000000 -0.000438 -0.000129 -0.000309 -0.000516
94 2.000000 -9.557201 -1.000997 -8.556204 -27.283776
95 2.000000 -0.312346 -0.043683 -0.268662 -0.346693
96 2.000000 -0.018974 -0.002655 -0.016319 -0.001768
97 2.000000 -37.853499 -2.592778 -35.260721 -93.025507
98 2.000000 -0.040938 0.000425 -0.041363 -0.165169
99 2.000000 -1.398044 -0.286952 -1.111092 -3.692655
100 2.000000 -0.261832 -0.023906 -0.237926 -0.129136
101 2.000000 0.022669 -0.012269 0.034937 -0.043027
102 2.000000 -0.045689 -0.218633 0.172945 -0.121601
103 2.000000 -3.879257 -0.463203 -3.416054 -10.778127
104 2.000000 -0.150776 -0.019448 -0.131328 -0.259747
105 2.000000 -1.598555 -0.297648 -1.300907 -5.691902
106 2.000000 0.004050 -0.007913 0.011963 -0.068078
107 2.000000 -0.663438 -0.029214 -0.634225 -1.516981
108 2.000000 -0.030394 -0.018990 -0.011403 -0.118830
109 2.000000 -0.110812 0.001696 -0.112509 0.018773
110 2.000000 -0.040007 -0.004638 -0.035368 -0.137219
111 2.000000 -2.295974 -0.338494 -1.957480 -8.100099
112 2.000000 -0.276339 -0.067044 -0.209296 -0.824073
113 2.000000 -0.153477 -0.049938 -0.103539 -0.453846
114 2.000000 -1.266080 -0.029286 -1.236794 -2.093030
115 2.000000 -1.004276 -0.024264 -0.980012 -1.390034
116 2.000000 -0.156113 -0.002155 -0.153957 -0.023228
117 2.000000 -0.005812 -0.028867 0.023055 -0.175538
118 2.000000 -0.500279 -0.060794 -0.439484 -0.651570
119 2.000000 -2.743785 -0.173919 -2.569866 -6.516200
120 2.000000 -0.884019 -0.049631 -0.834388 -1.612632
121 2.000000 -0.756211 -0.044936 -0.711276 -0.304349
122 2.000000 -1.656864 -0.082445 -1.574420 -3.335231
123 2.000000 -0.134133 -0.004506 -0.129628 0.006563
124 2.000000 -0.425025 -0.030944 -0.394081 -0.291014
125 2.000000 -0.215234 -0.066507 -0.148727 -0.487941
126 2.000000 -1.078179 -0.029925 -1.048254 -2.236839
127 2.000000 -0.099389 -0.024176 -0.075213 -0.066872
128 2.000000 -0.092623 -0.000772 -0.091851 -0.025677
129 2.000000 -0.001875 -0.000138 -0.001738 -0.004508
130 2.000000 -0.066652 -0.054954 -0.011698 -0.821572
131 2.000000 -0.224067 -0.004145 -0.219923 -0.148918
132 2.000000 -0.434543 -0.045840 -0.388703 -0.376053
133 2.000000 -0.601861 -0.164552 -0.437309 -3.163496
134 2.000000 -0.494172 -0.267555 -0.226617 -3.926862
135 2.000000 -0.270033 -0.006660 -0.263373 -0.350744
136 2.000000 -0.389634 -0.020181 -0.369453 -0.382384
137 2.000000 -0.014876 -0.000648 -0.014228 0.013979
138 2.000000 -0.028895 -0.023663 -0.005232 -0.180106
139 2.000000 -0.183826 -0.031431 -0.152395 -0.471591
140 2.000000 -0.392459 -0.125232 -0.267227 -2.487629
141 2.000000 -2.276705 -1.127447 -1.149258 -22.268225
142 2.000000 -1.856582 0.005115 -1.861698 -1.923946
143 2.000000 -0.252753 -0.014523 -0.238230 -0.223367
144 2.000000 -0.421161 -0.026283 -0.394877 -0.207257
145 2.000000 -0.050144 -0.003715 -0.046428 -0.070670
146 2.000000 -0.145785 -0.195692 0.049907 -2.746356
147 2.000000 -0.062941 -0.032085 -0.030856 -0.311045
148 2.000000 -1.780755 -0.000886 -1.779869 -2.209455
149 2.000000 -2.327570 -0.386958 -1.940611 -7.556127
150 2.000000 -0.307990 -0.010294 -0.297697 -0.384834
151 2.000000 -0.243918 -0.043085 -0.200833 -0.606857
152 2.000000 -0.072104 -0.012492 -0.059612 -0.286173
153 2.000000 -0.003336 -0.000253 -0.003083 -0.004568
154 2.000000 -0.024762 -0.002075 -0.022687 -0.016354
155 2.000000 -0.037172 -0.006295 -0.030877 -0.121008
156 2.000000 0.002538 -0.001520 0.004058 -0.009880
157 2.000000 -1.117057 -0.035758 -1.081300 -1.476517
158 2.000000 -0.311415 -0.054825 -0.256591 -0.457649
159 2.000000 -2.312282 -0.226807 -2.085475 -6.066817
160 2.000000 -0.270092 0.000036 -0.270128 -0.322168
161 2.000000 -0.150594 -0.000229 -0.150365 -0.171599
162 2.000000 -1.363593 -0.107515 -1.256078 -3.339756
163 2.000000 -0.707820 -0.025225 -0.682596 -0.701367
164 2.000000 -0.057996 -0.013012 -0.044984 -0.130843
165 2.000000 -0.548825 -0.017320 -0.531505 -0.458962
166 2.000000 -2.826879 -0.513414 -2.313465 -9.339597
167 2.000000 -0.169956 -0.035960 -0.133997 -0.602316
168 2.000000 -0.089741 -0.000115 -0.089626 -0.092735
169 2.000000 -0.440530 -0.023296 -0.417234 -0.335321
170 2.000000 -0.005754 -0.000968 -0.004786 -0.011246
171 2.000000 -0.001025 -0.000023 -0.001002 -0.000277
172 2.000000 -1.712237 -0.112756 -1.599481 -3.602960
173 2.000000 -0.278765 -0.050757 -0.228009 -0.661440
174 2.000000 0.002182 0.000061 0.002121 0.000342
175 2.000000 -18.044288 -0.959828 -17.084459 -33.547410
176 2.000000 -0.016775 -0.002444 -0.014330 -0.053903
177 2.000000 -0.093944 -0.005308 -0.088637 -0.045125
178 2.000000 -0.006421 -0.007650 0.001229 -0.117026
179 2.000000 -0.425479 0.002254 -0.427733 -0.438166
180 2.000000 -20.522674 -0.457813 -20.064861 -27.011744
181 2.000000 -6.034476 -0.202303 -5.832172 -2.903577
182 2.000000 -8.833090 -3.017384 -5.815706 -41.956529
183 2.000000 -0.234937 -0.004643 -0.230294 -0.119149
184 2.000000 -16.928593 -0.228655 -16.699938 -14.016742
185 2.000000 -3.654969 -0.030256 -3.624713 -0.872998
186 0.000000 0.000000 0.000000 0.000000 0.000000
187 0.000000 0.000000 0.000000 0.000000 0.000000
188 0.000000 0.000000 0.000000 0.000000 0.000000
189 0.000000 0.000000 0.000000 0.000000 0.000000
......
-------------------------------------------------------------------
Sum: 370.000000 -342.160817 -23.811236 -318.349581 -720.625274
========== Extended Charge decomposition analysis (ECDA) ==========
Contribution to all occupied complex orbital:
Occupied, virtual orbitals of fragment 1: 10541.8163% -82.2521%
Occupied, virtual orbitals of fragment 2: 8003.9058% 36.5302%
Contribution to all virtual complex orbital:
Occupied, virtual orbitals of fragment 1: 158.1847% 23382.2524%
Occupied, virtual orbitals of fragment 2: -203.9061% 15363.4695%
PL( 1) + CT( 1-> 2) = 3.1637 PL( 1) + CT( 2-> 1) = -1.6450
PL( 2) + CT( 1-> 2) = 0.7306 PL( 2) + CT( 2-> 1) = -4.0781
The net electrons obtained by frag. 2 = CT( 1-> 2) - CT( 2-> 1) = 4.8087
#4 Re: Multiwfn and wavefunction analysis » Charge decomposition analysis » 2018-06-08 02:07:23
hi
for my complexes the d and d-b values all are showing negative value. should i consider the negative sign or nee not to consider? here i have pasted the part of orbital d, b, d-b values. 73, 81, 97 showing the higher overlap populations.
73 2.000000 -34.525522 -1.829535 -32.695987 -95.243138
74 2.000000 -0.725618 -0.136254 -0.589364 0.129161
75 2.000000 -0.092673 -0.004727 -0.087946 0.142251
76 2.000000 -0.303986 -0.284813 -0.019173 -1.055619
77 2.000000 -1.512396 -0.034934 -1.477461 -0.948604
78 2.000000 -2.608053 -0.302986 -2.305067 -2.460384
79 2.000000 -1.541100 -0.025848 -1.515252 -1.177797
80 2.000000 -12.265021 -0.306840 -11.958181 -20.607589
81 2.000000 -38.765043 -2.925538 -35.839505 -90.763749
82 2.000000 -1.187061 0.014788 -1.201849 -1.182065
83 2.000000 -13.841587 -0.158760 -13.682827 -20.114417
84 2.000000 -2.713663 -0.235069 -2.478594 -2.736502
85 2.000000 -0.001009 0.000178 -0.001187 -0.003615
86 2.000000 -0.114655 0.007679 -0.122334 -0.165142
87 2.000000 -1.951281 -0.138006 -1.813275 -1.891299
88 2.000000 -21.948001 -0.256779 -21.691222 -34.058409
89 2.000000 -0.017926 -0.002335 -0.015592 0.022783
90 2.000000 -0.022072 -0.002683 -0.019389 -0.038725
91 2.000000 -0.000019 -0.000024 0.000005 -0.000088
92 2.000000 -0.000370 -0.000193 -0.000177 -0.000373
93 2.000000 -0.000438 -0.000129 -0.000309 -0.000516
94 2.000000 -9.557201 -1.000997 -8.556204 -27.283776
95 2.000000 -0.312346 -0.043683 -0.268662 -0.346693
96 2.000000 -0.018974 -0.002655 -0.016319 -0.001768
97 2.000000 -37.853499 -2.592778 -35.260721 -93.025507
#5 Re: Multiwfn and wavefunction analysis » Charge decomposition analysis » 2018-06-08 01:38:31
in CDA analysis i can see the n'th (1,2...) orbital and contribution. can we identify the type(Px,Py,Pz...or dxz,dxy,dyz,dz2, dx2-y2) of orbitals?
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