psi4-data 1:1.1-5 / usr / share / doc / psi4 / examples / pywrap-alias.dat

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#! Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working

molecule He2 {
0 1
He
He 1 1.0
}

set {
    basis 6-31g
    g_convergence gau
    mp2_type conv  # no fitting bases for helium
    scf_type pk  # no fitting bases for helium
    #df_scf_guess cc-pvdz-ri
    df_scf_guess false
}

set scf {
    e_convergence 8
}

set occ do_scs on

banner('gold standard')
energy(sherrill_gold_standard)
clean()

#banner('scf')
#energy('SCF')
#clean()

banner('mp2')
energy('mp2')
# this second check will fail if a request for a mp2 calc gets routed to detci, rather than the mp2 module
clean()

banner('mp3')
energy('mp3')
set reference uhf
set_variable('MP3 TOTAL ENERGY',0.0)
energy('mp3')
set reference rhf
clean()

banner('mp4')
energy('mp4')
clean()

banner('mp11')
energy('mp11')
clean()

banner('zapt4')
energy('zapt4')
clean()

banner('fci')
energy('fci')
clean()

banner('mp2.5')
energy('mp2.5')
clean()

banner('cbs()')
set scf_type pk
energy(cbs, scf_type='scf', scf_basis='cc-pvdz')
clean()

set {
    basis sto-3g
    df_basis_scf cc-pVDZ-JKFIT
    scf_type df
    e_convergence 8
}

# Try something other than scf
banner('db()')
database('scf','S22',subset=[2,8],benchmark='S22A')
clean()

set {
    basis 6-31g
    scf_type pk
}
banner('cisd')
energy('cisd',molecule=He2)
clean()

#banner('opt(cbs())')
#optimize('scf',opt_func=cbs,scf_basis='sto-3g',scf_scheme=highest_1)
#clean()

banner('opt(arbitraryorder())')
optimize('mp3')

#molecule h2o {
#     O
#     H 1 1.0
#     H 1 1.0 2 104.5
#}

#set basis sto-3g

#energy('b3lyp-d')

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