Dear users,

I’ve tried to calculate wPBE functional with 6-311g_2d_2p_ basis set.

But the calculate failed with core-dumped messages and I found psi4_scratch directory has about 240Gb scratch files.

Also, when the calculation started, it used very large memories of the cluster (about 90%) even if specifying the amount of memory.

Here is my input file and 10 threads of OpenMP was used.

#TEST

molecule {

1 2

atomic symbol x y z (100 atoms)

units ANG

}

set reference uhf

set basis 6-311g_2d_2p_

set scf_type direct

set d_convergence 1e-4

set e_convergence 1e-4

set maxiter 2000

set fail_on_maxiter false

E, wfn = energy(‘wPBE’, return_wfn=True)

oeprop(wfn, ‘MULLIKEN_CHARGES’, title=‘charge_test’)

and last section of output file is

==> Iterations <==

```
Total Energy Delta E RMS |[F,P]|
```

with no energy or delta.

Thank you in advance!