EOM-CCSD Single point does not run

nutjunkie / IQmol

IQmol is an open source molecular editor and visualization package

GNU General Public License v3.0

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EOM-CCSD Single point does not run #21

Open lambrw91 opened 6 years ago

lambrw91 commented 6 years ago

formaldehyde-eom-test.zip Trying to learn how to setup files for QChem so I'm using IQmol to assist. I set up an EOM-CCSD single point for formaldehyde. The SCF finishes, but the EOM doesn't go anywhere. There also does not appear to be an error printed in the output file. Attached are the files generated from IQMol.

ZQyou commented 6 years ago

Thank you for reporting this issue. I found there is a confusion about CC job memory limitation on IQmol server. I am working on the fix. To proceed your practice, the workaround is to set MEM_TOTAL to 1200 in the input section.