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input.dat
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input.dat
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memory 6gb
# first, import hilbert (for v2rdm-casscf)
sys.path.insert(0, '/home/deprince/edeprince3/hilbert/public')
import hilbert
# second, import mcpdft library
sys.path.insert(0, './..')
import mcpdft
molecule mol {
0 1
o
h 1 0.9
h 1 0.9 2 104.5
symmetry c1
}
set {
basis sto-3g
# it is important that the scf_type is set to df for v2rdm-casscf (it is assumed in mcpdft)
scf_type df
d_convergence 1e-8
# it is important that the reference is set to rhf/rohf for v2rdm-casscf
reference rhf
}
set hilbert {
positivity dqg
opdm_write_full true
tpdm_write_full true
constrain_spin true
nat_orbs true
r_convergence 1e-5
e_convergence 1e-4
cg_convergence 1e-6
maxiter 1000000
optimize_orbitals true
mu_update_frequency 500
#restricted_docc [ 1, 0, 0, 0 ]
#active [ 3, 0, 1, 2 ]
restricted_docc [ 0 ]
active [ 6 ]
#restricted_docc [ 0 ]
#active [ 2 ]
}
# it is important that the reference is set to uks for mcpdft
set mcpdft {
reference uks
#mcpdft_lambda 0.2
mcpdft_reference v2rdm
mcpdft_type df
mcpdft_functional blyp
mcpdft_method mcpdft #ls1dh_mcpdft
#mcpdft_method lh_mcpdft #ls1dh_mcpdft
#polyradical_analysis true
#write_qtaim_wfn true
}
# run v2rdm-casscf
en,wfn = energy('v2rdm-casscf',return_wfn=True)
# pass v2rdm-casscf wavefunction object into mcpdft
energy('mcpdft',ref_wfn=wfn)