求助荧光光谱计算画图问题

zhangjinkang

@Sobereva老师，昨天在QQ群里问您关于荧光计算，我按您说的我检查我的输入文件但是我找不出我的问题出在哪了。问题是计算完后我用Multiwfn中输入指令画图当输入3回车后就闪退了。我把我的输入输出文件上传麻烦老师给看看这个问题怎么解决？ TBA-EM.zip (825.26 KB, 下载次数 Times of downloads: 3)

2019-11-3 11:54 上传 Uploaded

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  麻烦老师您，谢谢！也请各位老师如果有什么好的意见请不吝赐教。

sobereva

用官网上的最新版本，没发现有问题
载入很正常：

1. Multiwfn -- A Multifunctional Wavefunction Analyzer
   
2. Version 3.7(dev), release date: 2019-Nov-1
   
3. Project leader: 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. Multiwfn official website: http://sobereva.com/multiwfn
   
7. Multiwfn English forum: http://sobereva.com/wfnbbs
   
8. Multiwfn Chinese forum: http://bbs.keinsci.com/wfn
   
9. 
   
10. ( The number of threads:  4   Current date: 2019-11-03   Time: 18:05:08 )
    
11. 
    
12. Input file path, for example E:\Mahou_Shoujo_Madoka-Magica\Homura_Akemi.wfn
    
13. (Supported: .wfn/.wfx/.fch/.molden/.31/.chg/.pdb/.xyz/.mol/.cub/.grd, etc.)
    
14. Hint: Press ENTER button directly can select file in a GUI window. To reload th
    
15. e file last time used, simply input the letter "o". Input such as ?miku.fch can
    
16. open the miku.fch in the same folder as the file last time used.
    
17. C:\Users\Sobereva\Desktop\TBA-EM.out
    
18. Please wait...
    
19. 
    
20. Loaded C:\Users\Sobereva\Desktop\TBA-EM.out successfully!
    
21. 
    
22.                     ************ Main function menu ************
    
23. 0 Show molecular structure and view orbitals
    
24. 1 Output all properties at a point
    
25. 2 Topology analysis
    
26. 3 Output and plot specific property in a line
    
27. 4 Output and plot specific property in a plane
    
28. 5 Output and plot specific property within a spatial region (calc. grid data)
    
29. 6 Check & modify wavefunction
    
30. 7 Population analysis and atomic charges
    
31. 8 Orbital composition analysis
    
32. 9 Bond order analysis
    
33. 10 Plot total DOS, partial DOS, OPDOS, local DOS and photoelectron spectrum
    
34. 11 Plot IR/Raman/UV-Vis/ECD/VCD/ROA spectrum
    
35. 12 Quantitative analysis of molecular surface
    
36. 13 Process grid data (No grid data is presented currently)
    
37. 14 Adaptive natural density partitioning (AdNDP) analysis
    
38. 15 Fuzzy atomic space analysis
    
39. 16 Charge decomposition analysis (CDA) and extended CDA (ECDA)
    
40. 17 Basin analysis
    
41. 18 Electron excitation analysis
    
42. 19 Orbital localization analysis
    
43. 20 Visual study of weak interaction
    
44. 21 Energy decomposition analysis
    
45. 100 Other functions (Part 1)        200 Other functions (Part 2)
    
46. 11
    
47. Select type of the spectrum
    
48. 1:IR  2:Raman (or pre-resonance Raman)  3:UV-Vis  4:ECD  5:VCD  6:ROA
    
49. 3
    
50. Recognized as a Gaussian output file
    
51. 
    
52. -4 Set format of saved graphical file, current: png
    
53. -3 Return to main menu
    
54. -2 Export transition data to plain text file
    
55. -1 Show transition data
    
56. 0 Plot spectrum
    
57. ...略

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