ORCA利用libxc进行TD-DFT计算可行吗？

catenarygong

之前做了一个用ORCA针对特定类型化合物的激发能用不同杂化泛函快速计算的benchmark

审稿人要求补上MN15和M11两个泛函

考虑ORCA可以用libxc，但是只要用了TD-DFT，计算就会报错。输入文件如下：

1. ! def2-svp def2/J rijcosx grid5 nofinalgrid pal6
   
2. %tddft tda false nroots=20 iroot=1 end
   
3. %method
   
4. method dft
   
5. exchange hyb_mgga_x_mn15
   
6. correlation mgga_c_mn15
   
7. end
   
8. %cpcm smd true SMDsolvent "MeCN" end
   
9. %maxcore 2000
   
10. 
    
11. *xyzfile 0 1 1-opt.xyz

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输出文件可以正常进行SCF迭代，在SCF部分都没有错误，在TD-DFT XC SETUP部分报错：

1. ---------------
   
2. TD-DFT XC SETUP
   
3. ---------------
   
4. 
   
5. DFT calculation                         ... on
   
6. Name of the grid file                   ... test.grid_cis.tmp
   
7. Exchange functional (TD-DFT)
   
8.   Functional kind                       .... Exchange
   
9.   Functional name                       .... Minnesota MN15 hybrid exchange functional
   
10.   Functional family                     .... Hybrid MGGA
    
11.   Functional refs
    
12.     [ 0] H. S. Yu, X. He, S. L. Li, and D. G. Truhlar, Chem. Sci. 7, 5032 (2016)
    
13.   Fraction of HF Exchange               .... 0.4400
    
14.   Functional external parameters         .... 0
    
15. Correlation functional (TD-DFT)
    
16.   Functional kind                       .... Correlation
    
17.   Functional name                       .... Minnesota MN15 correlation functional
    
18.   Functional family                     .... MGGA
    
19.   Functional refs
    
20.     [ 0] H. S. Yu, X. He, S. L. Li, and D. G. Truhlar, Chem. Sci. 7, 5032 (2016)
    
21.   Functional external parameters         .... 0
    
22. Hybrid DFT                              ... on
    
23.    Exchange mixing (TD-DFT)             ...  0.440
    
24.    GGA exch. scaling (TD-DFT)           ...  1.000
    
25.    GGA corr. scaling (TD-DFT)           ...  1.000
    
26. 
    
27. Building densities             ... done
    
28. Calculating rho(r) on the grid ... done
    
29. Building xc-kernel on the grid ... Functional 'Minnesota MN15 correlation functional' does not provide an implementation of fxc
    
30. Functional 'Minnesota MN15 correlation functional' does not provide an implementation of fxc
    
31. Functional 'Minnesota MN15 correlation functional' does not provide an implementation of fxc
    
32. Functional 'Minnesota MN15 correlation functional' does not provide an implementation of fxc
    
33. Functional 'Minnesota MN15 correlation functional' does not provide an implementation of fxc
    
34. Functional 'Minnesota MN15 correlation functional' does not provide an implementation of fxc
    
35. Functional 'Minnesota MN15 correlation functional' does not provide an implementation of fxc
    
36. Functional 'Minnesota MN15 correlation functional' does not provide an implementation of fxc
    

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输入文件不加tddft块就没有问题
是不是ORCA结合libxc计算还不支持TD-DFT？

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