Lmax_exceeded error for optimizing single Zinc ion

5

Thank you so much for your helps! Looks like the Psi4 v1.5 must be installed through the method discussed in Conda Install for 1.5

Here is what I did. I tried to install the Psi4 1.4 and 1.5 binaries through conda by the following commands:

conda create -n psi4_1.5 psi4=1.5 -c psi4
or
conda create -n psi4_1.4 psi4=1.4 -c psi4

Both installation gives the following errors for almost every input files that I tried, including the official sample test fiels:

forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source
libgdma.so         00007F9EBC3310DC  for__signal_handl     Unknown  Unknown
libpthread-2.31.s  00007F9EC3287420  Unknown               Unknown  Unknown
core.cpython-39-x  00007F9EBFBFA459  Unknown               Unknown  Unknown
core.cpython-39-x  00007F9EBF3724AF  Unknown               Unknown  Unknown
core.cpython-39-x  00007F9EBF2E9900  Unknown               Unknown  Unknown
core.cpython-39-x  00007F9EBF2E0D63  _ZN3psi12TwoBodyA     Unknown  Unknown
...

Then I found the post in forum on Conda Install for 1.5, and installed the Psi4 v1.5 through:

conda create -n psi4_1.5 psi4=1.5 python=3.9 libint2=*=hc9558a2_9 pytest=5 pcmsolver=*=py39h6d17ec8_2 -c psi4

And this version resolves the lmax_exceeded problem for me. I hope this is helpful to others who need to optimize the Zinc systems.

I am looking forward to the fix for Psi4 v1.7. Thank you again for your help @loriab !

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