Dalton forum

Yes, well – the error happens in the PE parts of the code, but perhaps also the first parallel section? With the debug build we can see the traceback: Image PC Routine Line Source dalton.x 00000000034FA6B6 Unknown Unknown Unknown dalton.x 00000000033672E1 pelib_mpi_mp_mpi_ 208 pelib_mpi.F90 dalton.x...

With the potential file you posted, I was able to successfully pass the section where you had the crash. Can you try recompiling dalton with debug flags (either a --type debug build or a standard release build with --extra-fc-flags='-g') and run again so we can resolve what the symbols of the traceb...

This is certainly interesting. Could you also post the potential file? I cannot test with PE before I get it, but I think the remaining part of the calculation is able to proceed through the SCF iterations on my machine. Can you attach the potential file you used so I can test PE? Some other comment...

You can include point-charges with the PEQM module, described in Chapter 15 of the manual. Add the PEQM keyword, supply a potential file with the pointcharges, and invoke dalton as dalton T1_eq.dal T1_eq.mol T1_eq.pot (added keyword) **DALTON INPUT .RUN RESPONSE .DIRECT .PEQM **INTEGRALS .SPIN-ORBIT...

You can try the FULLCI option under *CI INPUT,
though I am not sure if geometry optimizations will work.

I think a simple way to solve this is to turn to MCSCF, which for a minimal calculation could be done as: **DALTON INPUT .RUN PROPERTIES **WAVE FUNCTIONS .MCSCF *CONFIGURATION INPUT .INACTIVE 1 .CAS SPACE 4 .ELECTRONS 6 .SPIN MULTIPLICITY 3 **PROPERTIES .MAGNET **END OF DALTON INPUT This corresponds...