[CP2K-user] #Molecular_Dynamics: exercises:2015_ethz_mmm:uv

Varesh fsh.k... at gmail.com
Wed Oct 3 06:23:53 UTC 2018


*dear all,*
I have some problems about the *nwchem's exercise in the following link:*

*https://www.cp2k.org/exercises:2015_ethz_mmm:uv*

1) after do the first part ("cal of spectrum using linear response TDDFT")
How could I separated the homo & lumo cube files from the total cube file 
output ("dplot")?
2)in second part " resonant", after I run the code I have the following 
error:

int_terminate: spcart_terminate failed                   0
 ------------------------------------------------------------------------
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  current input line : 
    94: task dft rt_tddft
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 An error occured while computing integrals


*Please Kindly find the (documents "1)dplot" & "2)output") attached*

*with all the best*

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