[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
------------------------------------------------------------------------
------------------------------------------------------------------------
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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