PSI4 angular momentum error

1

I have recently installed binary version of PSI4 on our lab computer. Procedure was
much easier than before, so this is a great news. Everything passed without problems,
but when I wanted to test the program I got the error message shown below.
This is the error for the scf1 test file. Since we are mainly interested in SAPT
decomposition, I was wondering on the origin of this error, how we could
correct it, and if it would in any way influence the SAPT calculation.

Error message:

==> Integral Setup <==

ERROR: ERI - libint cannot handle angular momentum this high (5).
In a fresh object directory, reconfigure libint for higher angular momentum, then recompile.
LibInt was compiled for angular momentum of: 5
Traceback (most recent call last):
File “”, line 25, in
File “/home/dragan/miniconda/share/psi/python/driver.py”, line 652, in energy
procedures[‘energy’][lowername](lowername, **kwargs)
File “/home/dragan/miniconda/share/psi/python/proc.py”, line 1211, in run_scf
scf_helper(name, **kwargs)
File “/home/dragan/miniconda/share/psi/python/proc.py”, line 1420, in scf_helper
e_scf = psi4.scf(precallback, postcallback)
RuntimeError: value for ERI - libint cannot handle angular momentum this high.
In a fresh object directory, reconfigure libint for higher angular momentum, then recompile. exceeded.
allowed: 5 actual: 5

Thank you,
Predrag

2

UPDATE:

I have updated all the miniconda packages with:

conda update --yes --all

Now, after the test there is no angular momentum error.

3

@loriab has this been fixed? Does compiling with an obnoxiously large angular momentum severely hurt the binary size? I know it hurts the compile time, but that’s rather irrelevant for a binary distribution.

4

The binary is compiled with angular momentum 6, which is the same value I compile our in-house executables to. That is, 6 has sufficed for all the Sherrill Group research. Occasionally when I’m testing things, I’ll drop it to 4, and sometimes those conda packages don’t get deleted or deleted quickly enough. I think that’s what happened to the OP. Then after update, he has a proper angmom 6 package and all was well.

If there’s demand, I might set up an angmom 7 package to build on a weekly basis.