Geometry optimization of Si3H8 molecule at CCSD(T) level of theory is getting truncated

1

I have used two versions of PSI4. Jobs are getting killed in both the versions. Please download the zip file using the fillowing link where input and output of both the versions is provided:

2

This might be ‘just’ a memory problem. Can you assign more? Do you have more? Alternatively you may try to do
set CACHELEVEL 0
to tell psi4 to avoid caching of data structures.

3

But if you look at the output of older version, it is not due to the memory. Please have a look into it ?

4

Might be the same symptom, also crashes in the libDPD module.
I don’t know what exactly changed that would cause a different error, but best to concentrate on the current version to fix.

4Gb is really not much for a CCSD(T) optimisation of that size. The DF-CCSD(T) gradient might be worth a try, too.