NWChem计算RT_TDDFT报错

cpchcy

以下是使用NWChem中的tddft计算想得到charge的程序和报错 对着手册做的 不太清楚怎么修改 希望能得到帮助

Wolf123

在.nw的input文件里面加一行print dipole

1. title "Water TD-PBE0 resonant excitation"
   
2. echo
   
3. scratch_dir ./scratch
   
4. permanent_dir ./perm
   
5. start water
   
6. ##
   
7. ## aug-cc-pvtz / pbe0 optimized
   
8. ##
   
9. ## Note: you are required to explicitly name the geometry
   
10. ##
    
11. geometry "system" units angstroms nocenter noautoz noautosym
    
12.   O     0.00000000    -0.00001441    -0.34824012
    
13.   H    -0.00000000     0.76001092    -0.93285191
    
14.   H     0.00000000    -0.75999650    -0.93290797
    
15. end
    
16. ## Note: We need to explicitly set the "active" geometry even though there is only one geom.
    
17. set geometry "system"
    
18. ## All DFT and basis parameters are inherited by the RT-TDDFT code
    
19. basis
    
20. * library 6-31G
    
21. end
    
22. dft
    
23. xc pbe0
    
24. end
    
25. 
    
26. ## Compute ground state of the system
    
27. task dft energy
    
28. ##
    
29. ## We excite the system with a quasi-monochromatic
    
30. ## (Gaussian-enveloped) z-polarized E-field tuned to a transition at
    
31. ## 10.25 eV.  The envelope takes the form:
    
32. ##
    
33. ## G(t) = exp(-(t-t0)^ / 2s^2)
    
34. ##
    
35. ## The target excitation has an energy (frequency) of w = 0.3768 au
    
36. ## and thus an oscillation period of T = 2 pi / w = 16.68 au
    
37. ##
    
38. ## Since we are doing a Gaussian envelope in time, we will get a
    
39. ## Gaussian envelope in frequency (Gaussians are eigenfunctions of a
    
40. ## Fourier transform), with width equal to the inverse of the width in
    
41. ## time.  Say, we want a Gaussian in frequency with FWHM = 1 eV
    
42. ## (recall FWHM = 2 sqrt (2ln2) s_freq) we want an s_freq = 0.42 eV =
    
43. ## 0.0154 au, thus in time we need s_time = 1 / s_time = 64.8 au.
    
44. ##
    
45. ## Now we want the envelope to be effectively zero at t=0, say 1e-8
    
46. ## (otherwise we get "windowing" effects).  Reordering G(t):
    
47. ##
    
48. ## t0 = t - sqrt(-2 s^2 ln G(t))
    
49. ##
    
50. ## That means our Gaussian needs to be centered at t0 = 393.3 au.
    
51. ##
    
52. ## The total simulation time will be 1000 au to leave lots of time to
    
53. ## see oscillations after the field has passed.
    
54. ##
    
55. 
    
56. rt_tddft
    
57.   tmax 1000.0
    
58.   print dipole
    
59.   dt 0.2
    
60.   field "driver"
    
61.     type gaussian
    
62.     polarization z
    
63.     frequency 0.3768  # = 10.25 eV
    
64.     center 393.3
    
65.     width 64.8
    
66.     max 0.0001
    
67.   end
    
68.   excite "system" with "driver"
    
69. end
    
70. task dft rt_tddft

复制代码