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标题: 求助荧光光谱计算画图问题 [打印本页]
作者
Author: zhangjinkang    时间: 2019-11-3 11:58
标题: 求助荧光光谱计算画图问题
本帖最后由 zhangjinkang 于 2019-11-3 17:27 编辑

@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？ (, 下载次数 Times of downloads: 3)   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。
作者
Author: sobereva    时间: 2019-11-3 18:05
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

  10. ( The number of threads:  4   Current date: 2019-11-03   Time: 18:05:08 )

  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...

  20. Loaded C:\Users\Sobereva\Desktop\TBA-EM.out successfully!

  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

  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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