Dear PSI4 Developers,

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I would appreciate if you could improve the parallelization of the PSI4 modules.

I perform geometry optimization for the first excited state using the EOM-CCSD method. Is a bit large calculation, I would like to use it for reference data (22 atoms 330 basis functions). The parallel running over 32 nodes runs fine for computing the energy and the CCLAMBDA-CCDENSITY parts, but when the final gradient is computed the system goes down to a single processor running and takes more than 15 hour till this part is finished. The last output text after the parallelization stops is:

Virial Theorem Data:

Kinetic energy (ref) =

Kinetic energy (corr) =

Kinetic energy (total) =

-V/T (ref) =

-V/T (corr) =

-V/T (total) =

Is it possible to parallelize also this PSI4 module?

Many thanks

Attila