Hello, I’m new to PSI4. I’d like to run a few geometry optimisations of not-so-huge systems (130-150 atoms) using GGA functionals. I am concerned that PSI4 creates huge scratch files (>95 GB and counting) and the SCF loop takes ages to even start.
I am using a 16-core VM via a cloud provider. My system has 634 electrons and 2976 orbitals (I’m using def2-TZVP basis). This is my input:
memory 10 Gb
molecule = { …}
set basis def2-TZVP
optimize(‘B97-D’)
What settings would you recommend to test for systems of this size?
I would be very grateful for any advice.
Best,
Michal Krompiec
CQ