[CP2K-user] [CP2K:18849] Apply hybrid functional HSE06 on calcualting weak interaction organic molcule pentacene

Zac Smith qingxinzhang6 at gmail.com
Thu May 25 05:43:31 UTC 2023

Dear All,
I ran single point energy calculations using the hybridized functional 
HSE06, and the input file was a 1x1x1 system with a pentacene structure 
consisting of 72 atoms( 2 x C22H14 )and a basis set of 6-31G*. But the 
output file shows that it is difficult to complete the convergence. Do you 
have any suggestions? I attach the input and output files for your 

Have a good day

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