Lmax exceed, cc-pv8z

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Hi everyone! I’m new here and I’m facing some technical issues. I hope you can help me out.
I want to use PSI4 to compute H_4 on cc-pv8z basis, here is my input file

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图片812×640 32.9 KB

and the error is
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图片2037×1050 247 KB

I’ve already drawn on the methods discussed in relevant topics on the forum, but the problem remains unsolved.
my PSI4 version is 1.9.1 on linux conda, with libint 2.9.0

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Good news, there is a bigger AM L2 out there — the 2.8.2 in the Files | Anaconda.org . Bad news 1, it simply can’t be built w/i 6h so can’t go on conda-forge without special permission; it can be installed with conda install libint -c psi4. Bad news 2, libints aren’t hot swappable so you can’t install it with an existing psi4 package and expect it to work at runtime.

What you can do is install that fat L2 along with psi4’s other dependencies, and build psi4 from src against it. Rough instructions are here psi4/conda/psi4-path-advisor.py at master · psi4/psi4 · GitHub where you’d need to stop at step 2.2 to select the different Libint. lmk if further advice wanted. I’m sorry it’s not a simple install.

1 Like
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Thanks a lot, it may be a little difficult for me, I will have a try