The linux server I use (96 treads, 198gb memory) for Psi4 recently got moved to a new AWS landing zone for security reasons. Psi4 executes properly for geometry optimization for smaller molecules like heptane but gets killed for larger ones. It appears as though the number of basis and cartesian functions need to be less than about 2000. I have attached and output file as well as some error messages that I have received. The error messages are not always there, sometimes just “killed”. Do I need to set additional parameters? Thank you for any help/input.
9796370_96_3-21g_output.dat (12.2 KB)
