I am running Psi4 1.8.2 which I downloaded and installed yesterday on Windows 11 Pro.
A test run with a 16 atom system completed successfully, parallelisation also worked on 10 cores, the results were numerically the same as with an older installation on a Linux platform for the same input so that’s assuring.
something that is weird is that it prints me a negative memory requirement. Realistically it used maybe around 5 GB peak, I gave it memory 10 Gb so that is ok.
However, when I try to run a slightly different but smaller system (11 atoms), it crashes with Not enough memory…
According to the SAPT2+ part, Estimated memory usage: 3349.2 MB, and I tried giving it also 20 GB or less than 10, nothing seems to help.
There seem to be a couple of related problems which never got resolved… Note that I am using the memory keyword as per the second link.
Any help would be appreciated as I would like to get this to run on windows…