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input.dat
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input.dat
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#! dmrg-caspt2 on nitrogen
molecule N2 {
N 0.0000 0.0000 0.0000
N 0.0000 0.0000 2.1180
units au
}
set basis cc-pVDZ
set reference rhf
set e_convergence 1e-12
set d_convergence 1e-12
set dmrg_irrep 0
set dmrg_multiplicity 1
set restricted_docc [ 1 , 0 , 0 , 0 , 0 , 1 , 0 , 0 ]
set active [ 4 , 0 , 1 , 1 , 0 , 4 , 1 , 1 ]
set dmrg_sweep_states [ 500, 1000]
set dmrg_sweep_energy_conv [ 1e-10, 1e-10]
set dmrg_sweep_dvdson_rtol [ 1e-5, 1e-10]
set dmrg_sweep_max_sweeps [ 5, 5]
set dmrg_sweep_noise_prefac [ 0.05, 0.05]
set dmrg_print_corr true
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_excitation 0 # Ground state
set dmrg_scf_state_avg false
set dmrg_scf_active_space NO # INPUT; NO; LOC
set dmrg_local_init false
set dmrg_caspt2_orbs pseudocanonical
set dmrg_caspt2_ipea 0.0
set dmrg_caspt2_imag 0.0
energy("dmrg-caspt2")