Getting SIGSEGV error on cc-pvdz calculation of simple ethanol molecule

[vandan-revanur]

System Specs:

OS: MacOS Monterey 12.5.1
2,6 GHz 6-Core Intel Core i7
32 GB 2667 MHz DDR4
IDE: PyCharm 2022.3.2 (Community Edition)

Software Specs:

Virtual Env: Conda env 
Conda version: 23.1.0
Python version: 3.6.13 and 3.7.16 (same error on both versions)
PSI4 version: 1.5+e9f4d6d      
PSI4 build: py37ha809fef_0    
Installed PSI4 using: conda install -c psi4 psi4

Minimum reproducible example script:

import psi4
psi4.set_memory('500 MB')
h2o = psi4.geometry("""
O
H 1 0.96
H 1 0.96 2 104.5
""")
print(psi4.energy('scf/cc-pvdz'))

Complete traceback :

/Users/vandanrevanur/anaconda3/envs/psi4_env_36/bin/python /Users/vandanrevanur/personal/codes/chemistry/psi4_stuff/psi4_testing.py 

  Memory set to 476.837 MiB by Python driver.

Scratch directory: /tmp/

Scratch directory: /tmp/

*** tstart() called on Temps-MacBook-Pro.local
*** at Mon Apr 24 13:23:21 2023

   => Loading Basis Set <=

    Name: CC-PVDZ
    Role: ORBITAL
    Keyword: BASIS
    atoms 1   entry O          line   198 file /Users/vandanrevanur/anaconda3/envs/psi4_env_36/share/psi4/basis/cc-pvdz.gbs 
    atoms 2-3 entry H          line    22 file /Users/vandanrevanur/anaconda3/envs/psi4_env_36/share/psi4/basis/cc-pvdz.gbs 

         ---------------------------------------------------------
                                   SCF
               by Justin Turney, Rob Parrish, Andy Simmonett
                          and Daniel G. A. Smith
                              RHF Reference
                        1 Threads,    476 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: c2v
    Full point group: C2v

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         O            0.000000000000     0.000000000000    -0.065775570547    15.994914619570
         H            0.000000000000    -0.759061990794     0.521953018286     1.007825032230
         H            0.000000000000     0.759061990794     0.521953018286     1.007825032230

  Running in c2v symmetry.

  Rotational constants: A =     27.26297  B =     14.51533  C =      9.47217 [cm^-1]
  Rotational constants: A = 817323.21126  B = 435158.60141  C = 283968.37536 [MHz]
  Nuclear repulsion =    9.168193296424349

  Charge       = 0
  Multiplicity = 1
  Electrons    = 10
  Nalpha       = 5
  Nbeta        = 5

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-06
  Density threshold  = 1.00e-06
  Integral threshold = 1.00e-12

  ==> Primary Basis <==

  Basis Set: CC-PVDZ
    Blend: CC-PVDZ
    Number of shells: 12
    Number of basis functions: 24
    Number of Cartesian functions: 25
    Spherical Harmonics?: true
    Max angular momentum: 2

   => Loading Basis Set <=

    Name: (CC-PVDZ AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1   entry O          line   221 file /Users/vandanrevanur/anaconda3/envs/psi4_env_36/share/psi4/basis/cc-pvdz-jkfit.gbs 
    atoms 2-3 entry H          line    51 file /Users/vandanrevanur/anaconda3/envs/psi4_env_36/share/psi4/basis/cc-pvdz-jkfit.gbs 

Process finished with exit code 139 (interrupted by signal 11: SIGSEGV)

[TiborGY]

Psi4 version?

[vandan-revanur]

I have now updated in the information above under software specs.

[TiborGY]

Psi4 1.5 is quite old at this point. Ordinarily, I would ask you to try 1.7, but I have no idea why conda install -c psi4 psi4 is giving you 1.5 instead of the latest release. Maybe you could try conda install psi4 python=3.9 -c psi4 ?

[vandan-revanur]

I need to use python 3.7 due to some other libraries which would not work well in higher versions of python. So I am interested in getting psi4 work in 3.7 or lesser versions of python.

[TiborGY]

Maybe someone else will correct me on this, but newer versions of Psi4 probably require 3.8 minimum. Hence the ancient version you are getting from conda.