Hello. I’m experiencing problems when trying to use basis sets with large maximum angular momentum.
The output is the following:
ERROR: ERI - libint cannot handle angular momentum this high (7).
In a fresh object directory, reconfigure libint for higher angular momentum, then recompile.
LibInt was compiled for angular momentum of: 7
An error has occurred python-side. Traceback (most recent call last):
File “”, line 51, in
File “/home/hernan/miniconda2/share/psi4/python/driver.py”, line 442, in energy
wfn = procedures[‘energy’][lowername](lowername, molecule=molecule, **kwargs)
File “/home/hernan/miniconda2/share/psi4/python/procedures/proc.py”, line 124, in select_mp2
return func(name, **kwargs)
File “/home/hernan/miniconda2/share/psi4/python/procedures/proc.py”, line 2610, in run_dfmp2
dfmp2_wfn.compute_energy()
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: 7 actual: 7
I am using a fresh binary install (1.0rc3) following the instructions given in:
When running the setup script you can add --max-am-eri n where n is the highest angular momenta you wish compiled.
It should be noted that most DF basis sets are 1-2 angular momenta higher than their orbital counterparts. As 7 is quite high already, it might be better if you describe what you are doing.
The normal binaries are compiled with max AM 6, which is sufficient for most Sherrill group production calculations. Occasionally I build a AM 7 binary on request, so if you conda remove psi4 and then conda install psi4=0.5.92 you can get an AM 7 binary from 2 months ago. We’ve a plan in the works that will allow very high AM to be distributed with every nightly build binary without incurring the prohibitive integrals build every night, but that’s not quite ready.
When fitting basis sets aren’t available, psi4 defaults to def2-qzvpp. Your skepticism does you credit– the df a6z results aren’t reliable when a quad-zeta fitting basis is used. There’s a ticket to raise the alarm when such calcs are initiated (https://github.com/psi4/psi4/issues/144). For now, if you’re wanting sextuple-zeta quality results, you’re better off set scf_type pk and set mp2_type conv to avoid the missing auxiliary sets problem and avoid df error as well.