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标题: 计算LBO报错 [打印本页]
作者
Author: fanmingren    时间: 2024-1-25 16:00
标题: 计算LBO报错
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？
作者
Author: 忆满江楼宴    时间: 2024-1-25 18:30
同上
作者
Author: sobereva    时间: 2024-1-26 02:40
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

  11. ( Number of parallel threads:  16  Current date: 2024-01-26  Time: 02:39:52 )

  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...

  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

  26. Loaded C:\Users\sober\Desktop\ACAYOS.wfn successfully!

  28. Formula: H6 C10 N3 O2 Cl1      Total atoms:      22
  29. Molecule weight:       235.62686 Da

  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

  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

  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)

  127. Radial points:   45    Angular points:  302   Total:     13590 per center
  128. Please wait...

  130. Progress: [##################################################]   100.0 %     |
  131. Calculation took up       1 seconds wall clock time

  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
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作者
Author: fanmingren    时间: 2024-1-26 08:47
好的，非常感谢老师，我已经找到问题所在了
作者
Author: 123421    时间: 2024-7-2 11:53
本帖最后由 123421 于 2024-7-2 11:57 编辑

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。



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