snum{ NoSpherA2{ use_aspherical = False .type = bool dir = "" .type = str name = "" .type = str cmd = "" .type = str auxilary_basis = "combo_basis_fit" .type = str basis_name = "def2-SVP" .type = str becke_accuracy = "Normal" .type = str Calculate = True .type = bool charge = 0 .type = str cluster_radius = 0 .type = int cluster_grow = True .type = bool DIIS = "0.01" .type = str Disorder_Groups = "" .type = str ELMOdb{ cycl = False .type = bool cyclinp = " 1 9" .type = str maxtail = 10 .type = int mutation = False .type = bool ncycl = 1 .type = str nspect = 1 .type = str ntail = 1 .type = int nssbond = 1 .type = str str_exbsinp = "N N 15 6 s s s p p d" .type = str str_fraginp = "N 1 1 .f. CA N H1" .type = str str_nat = 0 .type = str str_ncltd = False .type = str str_nfrag = 1 .type = str str_resname = "ALE" .type = str str_specac = False .type = str specinp = "1 Cu1 4 1 5" .type = str spect = False .type = bool ssbond = False .type = bool ssbondinp = " 1 100" .type = str tail = False .type = bool } fchk_file = "" .type = str file = "" .type = str full_HAR = False .type = bool frag_HAR{ H_box_ex = False .type = bool min_H_bond = False .type = bool H_test = False .type = bool radius_tolerance = 0.45 .type = str } gl_pointsize = "1" .type = str h_afix = False .type = bool h_aniso = False .type = bool Hybrid{ software_Part0 = 'Please Select' .type = str software_Part1 = 'Please Select' .type = str software_Part2 = 'Please Select' .type = str software_Part3 = 'Please Select' .type = str software_Part4 = 'Please Select' .type = str software_Part5 = 'Please Select' .type = str basis_name_Part0 = 'jorge-DZP' .type = str basis_name_Part1 = 'jorge-DZP' .type = str basis_name_Part2 = 'jorge-DZP' .type = str basis_name_Part3 = 'jorge-DZP' .type = str basis_name_Part4 = 'jorge-DZP' .type = str basis_name_Part5 = 'jorge-DZP' .type = str method_Part0 = 'PBE' .type = str method_Part1 = 'PBE' .type = str method_Part2 = 'PBE' .type = str method_Part3 = 'PBE' .type = str method_Part4 = 'PBE' .type = str method_Part5 = 'PBE' .type = str charge_Part0 = '0' .type = str charge_Part1 = '0' .type = str charge_Part2 = '0' .type = str charge_Part3 = '0' .type = str charge_Part4 = '0' .type = str charge_Part5 = '0' .type = str multiplicity_Part0 = '1' .type = str multiplicity_Part1 = '1' .type = str multiplicity_Part2 = '1' .type = str multiplicity_Part3 = '1' .type = str multiplicity_Part4 = '1' .type = str multiplicity_Part5 = '1' .type = str Relativistic_Part0 = False .type = bool Relativistic_Part1 = False .type = bool Relativistic_Part2 = False .type = bool Relativistic_Part3 = False .type = bool Relativistic_Part4 = False .type = bool Relativistic_Part5 = False .type = bool ORCA_SCF_Conv_Part0 = "NoSpherA2SCF" .type = str ORCA_SCF_Conv_Part1 = "NoSpherA2SCF" .type = str ORCA_SCF_Conv_Part2 = "NoSpherA2SCF" .type = str ORCA_SCF_Conv_Part3 = "NoSpherA2SCF" .type = str ORCA_SCF_Conv_Part4 = "NoSpherA2SCF" .type = str ORCA_SCF_Conv_Part5 = "NoSpherA2SCF" .type = str ORCA_SCF_Strategy_Part0 = "NormalConv" .type = str ORCA_SCF_Strategy_Part1 = "NormalConv" .type = str ORCA_SCF_Strategy_Part2 = "NormalConv" .type = str ORCA_SCF_Strategy_Part3 = "NormalConv" .type = str ORCA_SCF_Strategy_Part4 = "NormalConv" .type = str ORCA_SCF_Strategy_Part5 = "NormalConv" .type = str pySCF_Damping_Part0 = "0.6" .type = str pySCF_Damping_Part1 = "0.6" .type = str pySCF_Damping_Part2 = "0.6" .type = str pySCF_Damping_Part3 = "0.6" .type = str pySCF_Damping_Part4 = "0.6" .type = str pySCF_Damping_Part5 = "0.6" .type = str } keep_wfn = True .type = bool Max_HAR_Cycles = 10 .type = str method = "B3LYP" .type = str multiplicity = 0 .type = str ORCA_USE_CRYSTAL_QMMM = False .type = bool ORCA_USE_GBW = True .type = bool ORCA_CRYSTAL_QMMM_TYPE = "Mol" .type = str ORCA_CRYSTAL_QMMM_RADIUS = "12.0" .type = str ORCA_CRYSTAL_QMMM_CONV = "0.05" .type = str ORCA_CRYSTAL_QMMM_HF_LAYERS = 0 .type = int ORCA_CRYSTAL_QMMM_ECP_LAYERS = 2 .type = int ORCA_DAMP = False .type = bool ORCA_FORCE_ROKS = False .type = bool ORCA_Relativistic = "ZORA" .type = str ORCA_SCNL = False .type = bool ORCA_SCF_Conv = "NoSpherA2SCF" .type = str ORCA_SCF_Strategy = "NormalConv" .type = str ORCA_Solvation = "Vacuum" .type = str precise_output = False .type = bool Property_Elf = False .type = bool Property_Eli = True .type = bool Property_ESP = False .type = bool Property_Lap = True .type = bool Property_RDG = True .type = bool Property_DEF = True .type = bool Property_MO = False .type = bool Property_MO_number = 0 .type = int Property_ATOM = False .type = bool Property_ATOM_number = 0 .type = int Property_all_MOs = False .type = bool pySCF_PBC = False .type = bool pySCF_Damping = "0.6" .type = str Relativistic = False .type = bool run_refine = True .type = bool selected_salted_model = "" .type = str source = "'Please Select'" .type = str temperature = 100 .type = int Thakkar_Cations = "" .type = str Thakkar_Anions = "" .type = str tsc_mode = "First" .type = str make_fcf_only = False .type = bool make_fcf_only_h_limit = 20 .type = int make_fcf_only_k_limit = 20 .type = int make_fcf_only_l_limit = 20 .type = int map{ min = 0.0 .type = float max = 0.0 .type = float radius = "1.1" .type = str resolution = "0.1" .type = str scale_max = "0.01" .type = str scale_min = "-0.01" .type = str scale_name = "BWR" .type = str type = "" .type = str } mem = 2 .type = str ncpus = 1 .type = str no_backup = False .type = bool NoSpherA2_ED = False .type = bool NoSpherA2_ECP = 1 .type = int NoSpherA2_RI_FIT = False .type = bool NoSpherA2_SF = True .type = bool NoSpherA2_debug = False .type = bool } } NoSpherA2{ ORCA_Version = "5" .type = str } harp{ gui{ location = 'tools' .type = str .help = The tab item where the HARp GUI shall appear. before = 'images' .type = str .help = The tool before which the HARp GUI shall appear. } }