计算LBO报错

fanmingren

请问计算LBO时出现Only the fuzzy atomic space defined by Becke can be used together with this function报错该如何解决？

忆满江楼宴

同上

sobereva

目前最新版Multiwfn载入你的文件，然后输入9、8，并没有任何问题

1. Multiwfn -- A Multifunctional Wavefunction Analyzer
   
2. Version 3.8(dev), release date: 2024-Jan-21
   
3. Developer: Tian Lu (Beijing Kein Research Center for Natural Sciences)
   
4. Below paper ***MUST BE CITED*** if Multiwfn is utilized in your work:
   
5.           Tian Lu, Feiwu Chen, J. Comput. Chem., 33, 580-592 (2012)
   
6. See "How to cite Multiwfn.pdf" in Multiwfn binary package for more information
   
7. Multiwfn official website: http://sobereva.com/multiwfn
   
8. Multiwfn English forum: http://sobereva.com/wfnbbs
   
9. Multiwfn Chinese forum: http://bbs.keinsci.com/wfn
   
10. 
    
11. ( Number of parallel threads:  16  Current date: 2024-01-26  Time: 02:39:52 )
    
12. 
    
13. Input file path, for example E:\Wake_Up,Girls!\Miyu_Okamoto.wfn
    
14. (Supported: .mwfn/wfn/wfx/fch/molden/31/chg/pdb/xyz/mol/mol2/cif/cub, etc.)
    
15. Hint: Press ENTER button directly can select file in a GUI window. To reload the file last time used, simply input the letter "o". Input such as ?miku.fch can open the miku.fch in the same folder as the file last time used.
    
16. C:\Users\sober\Desktop\ACAYOS.wfn
    
17. Please wait...
    
18. 
    
19. Total energy:   -1159.565563546910 Hartree,   Virial ratio:  2.00686864
    
20. Total/Alpha/Beta electrons:    120.0000     60.0000     60.0000
    
21. Net charge:     0.00000    Expected multiplicity:    1
    
22. The number of orbitals:    60,  Atoms:     22,  GTFs:    578
    
23. This is a restricted closed-shell single-determinant wavefunction
    
24. Title line of this file:  optimization and wfn generation
    
25. 
    
26. Loaded C:\Users\sober\Desktop\ACAYOS.wfn successfully!
    
27. 
    
28. Formula: H6 C10 N3 O2 Cl1      Total atoms:      22
    
29. Molecule weight:       235.62686 Da
    
30. 
    
31. "q": Exit program gracefully          "r": Load a new file
    
32.                     ************ Main function menu ************
    
33. 0 Show molecular structure and view orbitals
    
34. 1 Output all properties at a point       2 Topology analysis
    
35. 3 Output and plot specific property in a line
    
36. 4 Output and plot specific property in a plane
    
37. 5 Output and plot specific property within a spatial region (calc. grid data)
    
38. 6 Check & modify wavefunction
    
39. 7 Population analysis and calculation of atomic charges
    
40. 8 Orbital composition analysis           9 Bond order analysis
    
41. 10 Plot total DOS, partial DOS, OPDOS, local DOS and photoelectron spectrum
    
42. 11 Plot IR/Raman/UV-Vis/ECD/VCD/ROA/NMR spectrum
    
43. 12 Quantitative analysis of molecular surface
    
44. 13 Process grid data (No grid data is presented currently)
    
45. 14 Adaptive natural density partitioning (AdNDP) analysis
    
46. 15 Fuzzy atomic space analysis
    
47. 16 Charge decomposition analysis (CDA) and plot orbital interaction diagram
    
48. 17 Basin analysis                       18 Electron excitation analysis
    
49. 19 Orbital localization analysis        20 Visual study of weak interaction
    
50. 21 Energy decomposition analysis        22 Conceptual DFT (CDFT) analysis
    
51. 23 ETS-NOCV analysis                    24 (Hyper)polarizability analysis
    
52. 25 Electron delocalization and aromaticity analyses
    
53. 26 Structure and geometry related analyses
    
54. 100 Other functions (Part 1)            200 Other functions (Part 2)
    
55. 300 Other functions (Part 3)
    
56. 0
    
57. Atom list:
    
58.     1(N ) --> Charge:  7.000000  x,y,z(Bohr):   0.680500  -1.893174  -0.000479
    
59.     2(N ) --> Charge:  7.000000  x,y,z(Bohr):   4.695252  -3.973720  -0.000198
    
60.     3(C ) --> Charge:  6.000000  x,y,z(Bohr):  -0.724228   0.227129  -0.000246
    
61.     4(N ) --> Charge:  7.000000  x,y,z(Bohr):   0.264643   2.580597  -0.000049
    
62.     5(C ) --> Charge:  6.000000  x,y,z(Bohr):   2.744651   2.786421  -0.000285
    
63.     6(C ) --> Charge:  6.000000  x,y,z(Bohr):   4.394318   0.716030  -0.000028
    
64.     7(C ) --> Charge:  6.000000  x,y,z(Bohr):   3.143432  -1.584730  -0.000210
    
65.     8(C ) --> Charge:  6.000000  x,y,z(Bohr):  -3.496713  -0.035366  -0.000128
    
66.     9(C ) --> Charge:  6.000000  x,y,z(Bohr):  -4.601134  -2.450131   0.000958
    
67.    10(C ) --> Charge:  6.000000  x,y,z(Bohr):  -7.221452  -2.698629   0.001226
    
68.    11(C ) --> Charge:  6.000000  x,y,z(Bohr):  -8.759198  -0.549814   0.000301
    
69.    12(C ) --> Charge:  6.000000  x,y,z(Bohr):  -7.666472   1.856165  -0.000893
    
70.    13(C ) --> Charge:  6.000000  x,y,z(Bohr):  -5.047479   2.118969  -0.001013
    
71.    14(O ) --> Charge:  8.000000  x,y,z(Bohr):   3.573639  -5.987738  -0.000863
    
72.    15(O ) --> Charge:  8.000000  x,y,z(Bohr):   7.003951  -3.689135   0.000509
    
73.    16(Cl) --> Charge: 17.000000  x,y,z(Bohr):   4.009857   5.831679   0.000532
    
74.    17(H ) --> Charge:  1.000000  x,y,z(Bohr):   6.427648   0.882167   0.000328
    
75.    18(H ) --> Charge:  1.000000  x,y,z(Bohr):  -3.389587  -4.101281   0.001277
    
76.    19(H ) --> Charge:  1.000000  x,y,z(Bohr):  -8.065242  -4.568137   0.002289
    
77.    20(H ) --> Charge:  1.000000  x,y,z(Bohr): -10.801335  -0.749229   0.000436
    
78.    21(H ) --> Charge:  1.000000  x,y,z(Bohr):  -8.856983   3.526720  -0.001815
    
79.    22(H ) --> Charge:  1.000000  x,y,z(Bohr):  -4.179902   3.974017  -0.001756
    
80. 
    
81. "q": Exit program gracefully          "r": Load a new file
    
82.                     ************ Main function menu ************
    
83. 0 Show molecular structure and view orbitals
    
84. 1 Output all properties at a point       2 Topology analysis
    
85. 3 Output and plot specific property in a line
    
86. 4 Output and plot specific property in a plane
    
87. 5 Output and plot specific property within a spatial region (calc. grid data)
    
88. 6 Check & modify wavefunction
    
89. 7 Population analysis and calculation of atomic charges
    
90. 8 Orbital composition analysis           9 Bond order analysis
    
91. 10 Plot total DOS, partial DOS, OPDOS, local DOS and photoelectron spectrum
    
92. 11 Plot IR/Raman/UV-Vis/ECD/VCD/ROA/NMR spectrum
    
93. 12 Quantitative analysis of molecular surface
    
94. 13 Process grid data (No grid data is presented currently)
    
95. 14 Adaptive natural density partitioning (AdNDP) analysis
    
96. 15 Fuzzy atomic space analysis
    
97. 16 Charge decomposition analysis (CDA) and plot orbital interaction diagram
    
98. 17 Basin analysis                       18 Electron excitation analysis
    
99. 19 Orbital localization analysis        20 Visual study of weak interaction
    
100. 21 Energy decomposition analysis        22 Conceptual DFT (CDFT) analysis
     
101. 23 ETS-NOCV analysis                    24 (Hyper)polarizability analysis
     
102. 25 Electron delocalization and aromaticity analyses
     
103. 26 Structure and geometry related analyses
     
104. 100 Other functions (Part 1)            200 Other functions (Part 2)
     
105. 300 Other functions (Part 3)
     
106. 9
     
107. 
     
108.             ================ Bond order analysis ===============
     
109. -1 Define fragment 1 and 2 for options 1,3,4,7,8,10 (to be defined)
     
110. 0 Return
     
111. 1 Mayer bond order analysis
     
112. 2 Multicenter bond order analysis
     
113. -2 Multicenter bond order analysis in NAO basis
     
114. 3 Wiberg bond order analysis in Lowdin orthogonalized basis
     
115. 4 Mulliken bond order (Mulliken overlap population) analysis
     
116. 5 Decompose Mulliken bond order between two atoms to orbital contributions
     
117. 6 Orbital occupancy-perturbed Mayer bond order
     
118. 7 Fuzzy bond order analysis (FBO)
     
119. 8 Laplacian bond order (LBO)
     
120. 9 Decompose Wiberg bond order in NAO basis as atomic orbital pair contribution
     
121. 10 Intrinsic bond strength index (IBSI)
     
122. 11 AV1245 index (approximate multicenter bond order for large rings) and AVmin
     
123. 8
     
124. Citation of Laplacian bond order (LBO):
     
125. Tian Lu and Feiwu Chen, Bond Order Analysis Based on the Laplacian of Electron Density in Fuzzy Overlap Space, J. Phys. Chem. A, 117, 3100-3108 (2013)
     
126. 
     
127. Radial points:   45    Angular points:  302   Total:     13590 per center
     
128. Please wait...
     
129. 
     
130. Progress: [##################################################]   100.0 %     |
     
131. Calculation took up       1 seconds wall clock time
     
132. 
     
133. The bond orders >=  0.050000
     
134. #    1:    1(N )    3(C ):  1.228787
     
135. #    2:    1(N )    7(C ):  1.418633
     
136. #    3:    2(N )    7(C ):  0.651262
     
137. #    4:    2(N )   14(O ):  0.942040
     
138. #    5:    2(N )   15(O ):  0.884933
     
139. #    6:    3(C )    4(N ):  1.193855
     
140. #    7:    3(C )    8(C ):  1.234951
     
141. #    8:    4(N )    5(C ):  1.391827
     
142. #    9:    5(C )    6(C ):  1.480558
     
143. #   10:    5(C )   16(Cl):  0.610691
     
144. #   11:    6(C )    7(C ):  1.572724
     
145. #   12:    6(C )   17(H ):  0.917653
     
146. #   13:    8(C )    9(C ):  1.480062
     
147. #   14:    8(C )   13(C ):  1.483448
     
148. #   15:    9(C )   10(C ):  1.574815
     
149. #   16:    9(C )   18(H ):  0.916697
     
150. #   17:   10(C )   11(C ):  1.561644
     
151. #   18:   10(C )   19(H ):  0.916430
     
152. #   19:   11(C )   12(C ):  1.559921
     
153. #   20:   11(C )   20(H ):  0.914012
     
154. #   21:   12(C )   13(C ):  1.574907
     
155. #   22:   12(C )   21(H ):  0.909495
     
156. #   23:   13(C )   22(H ):  0.922501

复制代码

fanmingren

好的，非常感谢老师，我已经找到问题所在了

123421

您好，小白想问一下拉普拉斯键级(LBO)计算输入文件怎么弄？想算一个含三个环的有机分子的拉普拉斯键级。