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4:34 AM
posted on September 08, 2021 by OMG

Greetings, I’m looking for more information (spin density or charges) about spin flip dft’s excited states, so I turned on state analysis option. but the output stopped at Analysis of Unrelaxed Density Matrices I checked the log file; Segmentation fault Error: in the serial run I don’t know exactly what makes the problem… Or maybe…state analysis doesn’t work with spin flip

 
 
7 hours later…
11:39 AM
posted on September 08, 2021 by marand71

Dear users and developers! I would like to ask you how to make qchem (I’m using the 5.1 version) compute ADC(3) excitation energies in the parallel mode. I understand, that it has to be done within a single node with a number of cpus (cores). The program is compiled with openMP, I am using the recommended switches (-slurm -nt … ) and it runs fine while doing the SCF, yet as soon

 

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