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molecule O2 {
O 0.0 0.0 0.0
O 0.0 0.0 3.0
units au
}
sys.path.insert(0, './..')
import dmrg
set basis cc-pVDZ
set reference rhf
set scf_type PK
set dmrg_irrep 0
set dmrg_multiplicity 1
set restricted_docc [ 1 , 0 , 0 , 0 , 0 , 1 , 0 , 0 ]
set active [ 2 , 0 , 2 , 2 , 0 , 2 , 2 , 2 ]
set dmrg_sweep_states [ 500, 1000, 1000 ]
set dmrg_sweep_energy_conv [ 1e-10, 1e-10, 1e-10 ]
set dmrg_sweep_max_sweeps [ 5, 5, 10 ]
set dmrg_sweep_noise_prefac [ 0.05, 0.05, 0.0 ]
set dmrg_sweep_dvdson_rtol [ 1e-5, 1e-5, 1e-9 ]
set dmrg_print_corr false
set dmrg_mps_write false
set dmrg_scf_grad_thr 1e-6
set dmrg_unitary_write true
set dmrg_diis true
set dmrg_scf_diis_thr 1e-2
set dmrg_diis_write true
set dmrg_scf_max_iter 100
set dmrg_excitation 1 # First excited state
set dmrg_scf_state_avg true
set dmrg_scf_active_space NO # INPUT; NO; LOC
set dmrg_local_init false
set dmrg_molden_write true # Converged DMRG-SCF pseudocanonical orbitals
set dmrg_opdm_ao_print true # Converged DMRG-SCF density in the AO basis
energy('dmrg')
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