SAPT on windows platform

[furedo]

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.

Windows Anaconda nightly build failing on SAPT0 calculations

In reference to the 1.5 dev version of psi4 (installed as per my post here) psi4 is failing with the error: PSIO_ERROR: unit = 193, errval = 8 when attempting to run SAPT0 calculations that have been successfully run in previous versions of psi4. In particular the calculation I am attempting was previously run with Psi4 1.3.2 on WSL. The last few lines of the output file are as follows: SAPT0 Ed Hohenstein 6 June 2009 Orbital Information NSO = 336 NMO = 336…

SAPT Memory Problem

Hello, I have run into a memory error while running SAPT calculations that I am not sure how to solve. Running SAPT calculations on very small systems (like H2O-N2, H2O-CO2, or H2O-H2S) has not been an issue. As soon as I increase the system size a little, I run into the following error. john@john-Precision-T5600:/media/john/Scratch$ psi4 water_ethane_SAPT.in -o water_ethane_SAPT.out -n 4 Traceback (most recent call last): File “/home/john/psi4/bin/psi4”, line 269, in exec(content) Fil…

Any help would be appreciated as I would like to get this to run on windows…