Dear all,
Recently, I have been trying to learn how to perform SAPT(DFT) calculations. However, I frequently encounter memory-related errors during the runs. What confuses me is that, based on the information reported in the SAPT.out file, the available memory still appears to be sufficient.
I would like to ask whether these errors are more likely caused by insufficient memory allocation on my side, or if there might be something fundamentally incorrect in my input or computational setup. For reference, I have included the error messages and relevant input files in this post, and the main purpose of these calculations is to practice SAPT(DFT) on BMIM dimer systems.
Any insights or suggestions would be greatly appreciated.
SAPT.stderr.txt.txt (263 Bytes)
SAPT.inp.txt.txt (2.8 KB)
SAPT.out.txt.txt (2.7 MB)
1-1162.xyz (2.1 KB)