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ACI disabled in the PSI-4 plugin?

Open chburger opened this issue 1 year ago • 1 comments

When I try to run the test ACI example below the psi4 stops with the following message. Is this no longer supported via the API? I am using the latest PSI4 version from github.

The option JOB_TYPE was set to ACI, a value that is not allowed. ! ! Please select one of the following values [NONE,NEWDRIVER,MR-DSRG- ! ! PT2,CASSCF,MCSCF_TWO_STEP,TDCI]

Furthermore one of the tests failed.

/home/psi4/fortef/tests/code/test_uint64.cc:38: FAILED: REQUIRE( ui64_find_lowest_one_bit(x1) == ~0 ) with expansion: 64 == -1

import forte molecule h2o { 0 1 O H 1 0.96 H 1 0.96 2 104.5 }

set { basis sto-3g reference rhf }

set forte { job_type aci sigma 0.001 } E_scf, scf_wfn = energy('scf', return_wfn=True) energy('forte', ref_wfn=scf_wfn)

chburger avatar Jan 27 '24 21:01 chburger