Multiwfn forum

anithaa

Member

Registered: 2018-04-18

Posts: 2

Charge decomposition analysis

Hi
I am trying to obtain charge decomposition for my complex in wb97XD/6-31g* but after loading name of fragment one file console terminates itself with error (which couldn't be seen) even trying with given examples (COBH3, CH3NH2) I get the same problem.

Thank you in advance

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,772

Website

Re: Charge decomposition analysis

Hi,

It is really difficult to answer this problem without more detailed information. I have copied all output of CDA analysis for the instance "examples\CDA\COBH3" in the manual, please very carefully compare your output with my attachment to try to address the reason.

CDAexample.txt

By the way, if you first enter console window (e.g. cmd or powershell of Windows system) and then run Multiwfn, even if the program crashes, the window will not be automatically closed. Then from the last prompt in the console window you may be able to find some clues about the problem (it is best if you copy all information in the console window and send them to me).

Best regards,

Tian

anithaa

Member

Registered: 2018-04-18

Posts: 2

Re: Charge decomposition analysis

Hi
Thank you for the quick response and I m really sorry for I made mistake while giving name of the fragment, instead of giving path (examples\CDA\COBH3\CO.fch) I just gave name of the fragment (CO.fch) which ended up in self-termination of the console. Now I could plot for all examples and even for my complexes to be investigated. Thank you for establishing valuable and user-friendly software.

Saran

Member

Registered: 2018-06-07

Posts: 5

Re: Charge decomposition analysis

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?

Last edited by Saran (2018-06-08 01:39:09)

Saran

Member

Registered: 2018-06-07

Posts: 5

Re: Charge decomposition analysis

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,772

Website

Re: Charge decomposition analysis

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?

I feel somewhat difficult to understand your question. For simple cases, you can easily determine the type of the orbital by visualizing its isosurface using main function 0 of Multiwfn.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,772

Website

Re: Charge decomposition analysis

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

Your data seems rather problematic, in common cases, even if there are some negative value of d, the magnitude should not be so large. I suspect that there are some problems in your input file. If you are a Gaussian user, it will be helpful if you upload corresponding .gjf files. If you are not familiar with the CDA module in Multiwfn, I suggest you first try to reproduce the examples given in the Multiwfn manual to ensure that all your steps are correct.

Tian

Saran

Member

Registered: 2018-06-07

Posts: 5

Re: Charge decomposition analysis

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

Last edited by Saran (2018-06-08 15:22:49)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,772

Website

Re: Charge decomposition analysis

Hi,

yes, i have practiced the given example (COBH3), i got exact results
...

Your keywords are incorrect, the "gen" should be replaced with "genecp", otherwise the pseudopotential information will not loaded by Gaussian, in this case not only the CDA result is meaningless, but also the energy and orbital information in Gaussian output file are also completely wrong.