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Folder: tests
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d | rwxr-xr-x | 57 | 5h2o_core | |
d | rwxr-xr-x | 89 | ActnAcntrl_VEMExc_TDB3LYP | |
d | rwxr-xr-x | 71 | Ar_b2plyp_cc-vqz | |
d | rwxr-xr-x | 73 | Ar_scf-mp2_cc-vqz | |
d | rwxr-xr-x | 73 | Ar_scs-mp2_cc-vqz | |
d | rwxr-xr-x | 79 | CF3COOmWat_SMD_M062X | |
d | rwxr-xr-x | 79 | CH3OH2pWat_SMD_M062X | |
d | rwxr-xr-x | 87 | CH3OH2pWat_SMD_M062X_opt | |
d | rwxr-xr-x | 93 | H2COMetnl_VEMExcSSP_TDB3LYP | |
d | rwxr-xr-x | 79 | H2COWat_VEMExc_CISHF | |
d | rwxr-xr-x | 71 | He_b2plyp_cc-vqz | |
d | rwxr-xr-x | 73 | He_scf-mp2_cc-vqz | |
d | rwxr-xr-x | 73 | He_scs-mp2_cc-vqz | |
d | rwxr-xr-x | 71 | Ne_b2plyp_cc-vqz | |
d | rwxr-xr-x | 73 | Ne_scf-mp2_cc-vqz | |
d | rwxr-xr-x | 73 | Ne_scs-mp2_cc-vqz | |
d | rwxr-xr-x | 67 | PhoDMSO_SMD_HF | |
d | rwxr-xr-x | 65 | PhoWat_SMD_HF | |
d | rwxr-xr-x | 75 | acr-camb3lyp-cdfit | |
d | rwxr-xr-x | 77 | acr-camb3lyp-direct | |
d | rwxr-xr-x | 59 | acr_lcblyp | |
d | rwxr-xr-x | 78 | at2-sodft | |
d | rwxr-xr-x | 69 | au-sarc-zora-mp | |
d | rwxr-xr-x | 71 | au2-sarc-zora-mp | |
d | rwxr-xr-x | 49 | auh2o | |
d | rwxr-xr-x | 49 | aump2 | |
d | rwxr-xr-x | 53 | autosym | |
d | rwxr-xr-x | 70 | band | |
d | rwxr-xr-x | 43 | be | |
d | rwxr-xr-x | 59 | be_libcint | |
d | rwxr-xr-x | 63 | benzene_ccsd | |
d | rwxr-xr-x | 63 | benzene_nics | |
d | rwxr-xr-x | 65 | benzene_nics2 | |
d | rwxr-xr-x | 51 | bf_cis | |
d | rwxr-xr-x | 4,096 | bq | |
d | rwxr-xr-x | 51 | bq_nio | |
d | rwxr-xr-x | 51 | br2_dk | |
d | rwxr-xr-x | 59 | broh_sodft | |
d | rwxr-xr-x | 69 | bsse_dft_trimer | |
d | rwxr-xr-x | 67 | bsse_scf_optim | |
d | rwxr-xr-x | 65 | bsse_tce_mult | |
d | rwxr-xr-x | 135 | c2h4 | |
d | rwxr-xr-x | 57 | c2h4-c2f4 | |
d | rwxr-xr-x | 74 | c4h4_wfn | |
d | rwxr-xr-x | 53 | c60_ecp | |
d | rwxr-xr-x | 69 | carbon-core-fon | |
d | rwxr-xr-x | 61 | carbon-frac | |
d | rwxr-xr-x | 67 | carbon-frac-so | |
d | rwxr-xr-x | 59 | carbon_fon | |
d | rwxr-xr-x | 59 | cdft_jarv1 | |
d | rwxr-xr-x | 65 | ch2_props4_bp | |
d | rwxr-xr-x | 59 | ch3_m06-hf | |
d | rwxr-xr-x | 63 | ch3f-lc-wpbe | |
d | rwxr-xr-x | 65 | ch3f-lc-wpbeh | |
d | rwxr-xr-x | 59 | ch3f_bvp86 | |
d | rwxr-xr-x | 71 | ch3f_cosmo_efg_1 | |
d | rwxr-xr-x | 71 | ch3f_cosmo_efg_2 | |
d | rwxr-xr-x | 90 | ch3f_notrans_bq | |
d | rwxr-xr-x | 75 | ch3f_notrans_cosmo | |
d | rwxr-xr-x | 55 | ch3f_rot | |
d | rwxr-xr-x | 59 | ch3f_trans | |
d | rwxr-xr-x | 86 | ch3f_trans_bq | |
d | rwxr-xr-x | 75 | ch3f_trans_cam_nmr | |
d | rwxr-xr-x | 71 | ch3f_trans_cosmo | |
d | rwxr-xr-x | 59 | ch3f_unrot | |
d | rwxr-xr-x | 77 | ch3f_zora_shielding | |
d | rwxr-xr-x | 67 | ch3oh-transden | |
d | rwxr-xr-x | 67 | ch3radical_rot | |
d | rwxr-xr-x | 73 | ch3radical_rot_mp | |
d | rwxr-xr-x | 71 | ch3radical_unrot | |
d | rwxr-xr-x | 77 | ch3radical_unrot_mp | |
d | rwxr-xr-x | 130 | ch3radical_unrot_restart | |
d | rwxr-xr-x | 71 | ch4-dft-scf-prop | |
d | rwxr-xr-x | 71 | ch4-scf-dft-prop | |
d | rwxr-xr-x | 53 | ch4_zts | |
d | rwxr-xr-x | 57 | ch4cl_zts | |
d | rwxr-xr-x | 55 | ch5n_nbo | |
d | rwxr-xr-x | 63 | cho_bp_props | |
d | rwxr-xr-x | 75 | cho_bp_zora_finite | |
d | rwxr-xr-x | 81 | cho_cs_analytic_trans | |
d | rwxr-xr-x | 61 | cnh5_m06-2x | |
d | rwxr-xr-x | 63 | co-civecs-td | |
d | rwxr-xr-x | 59 | co-core-td | |
d | rwxr-xr-x | 49 | co-td | |
d | rwxr-xr-x | 53 | co_core | |
d | rwxr-xr-x | 55 | cosmo_cl | |
d | rwxr-xr-x | 61 | cosmo_cl_ks | |
d | rwxr-xr-x | 63 | cosmo_h2cco2 | |
d | rwxr-xr-x | 67 | cosmo_h2cco2mg | |
d | rwxr-xr-x | 75 | cosmo_h2cco2mg_ecp | |
d | rwxr-xr-x | 67 | cosmo_h2cco2na | |
d | rwxr-xr-x | 57 | cosmo_h2o | |
d | rwxr-xr-x | 63 | cosmo_h2o_bq | |
d | rwxr-xr-x | 65 | cosmo_h2o_dft | |
d | rwxr-xr-x | 59 | cosmo_h3co | |
d | rwxr-xr-x | 67 | cosmo_h3co_ecp | |
d | rwxr-xr-x | 65 | cosmo_h3co_gp | |
d | rwxr-xr-x | 55 | cosmo_na | |
d | rwxr-xr-x | 61 | cosmo_na_ks | |
d | rwxr-xr-x | 59 | cosmo_nacl | |
d | rwxr-xr-x | 65 | cosmo_nacl_ks | |
d | rwxr-xr-x | 83 | cosmo_params | |
d | rwxr-xr-x | 81 | cosmo_trichloroethene | |
d | rwxr-xr-x | 141 | crown | |
d | rwxr-xr-x | 67 | cs-ano-uncontr | |
d | rwxr-xr-x | 73 | cs-ano-uncontr-so | |
d | rwxr-xr-x | 57 | cu2_m06-l | |
d | rwxr-xr-x | 61 | cui_hiraobs | |
d | rwxr-xr-x | 99 | cytosine_ccsd | |
d | rwxr-xr-x | 57 | detci_bug | |
d | rwxr-xr-x | 72 | dft_bsse | |
d | rwxr-xr-x | 61 | dft_bsse_d3 | |
d | rwxr-xr-x | 69 | dft_bsse_d3_opt | |
d | rwxr-xr-x | 67 | dft_c2br6_vdw4 | |
d | rwxr-xr-x | 75 | dft_ch3_h2o_revm06 | |
d | rwxr-xr-x | 67 | dft_ch3ochch32 | |
d | rwxr-xr-x | 53 | dft_cr2 | |
d | rwxr-xr-x | 71 | dft_feco5 | |
d | rwxr-xr-x | 82 | dft_he2+ | |
d | rwxr-xr-x | 63 | dft_he_mvs15 | |
d | rwxr-xr-x | 65 | dft_hess_rest | |
d | rwxr-xr-x | 67 | dft_hess_start | |
d | rwxr-xr-x | 67 | dft_hyperf_zno | |
d | rwxr-xr-x | 73 | dft_hyperf_zno6bq | |
d | rwxr-xr-x | 61 | dft_li2freq | |
d | rwxr-xr-x | 65 | dft_m05nh2ch3 | |
d | rwxr-xr-x | 82 | dft_meta | |
d | rwxr-xr-x | 57 | dft_mo3co | |
d | rwxr-xr-x | 57 | dft_mpw1k | |
d | rwxr-xr-x | 63 | dft_mpwb1khf | |
d | rwxr-xr-x | 55 | dft_ncap | |
d | rwxr-xr-x | 57 | dft_ozone | |
d | rwxr-xr-x | 57 | dft_rscan | |
d | rwxr-xr-x | 57 | dft_s12gh | |
d | rwxr-xr-x | 55 | dft_scan | |
d | rwxr-xr-x | 57 | dft_scanl | |
d | rwxr-xr-x | 67 | dft_semidirect | |
d | rwxr-xr-x | 65 | dft_si2cb3p86 | |
d | rwxr-xr-x | 65 | dft_sicoep_h2 | |
d | rwxr-xr-x | 67 | dft_sicperth2o | |
d | rwxr-xr-x | 73 | dft_siosi3 | |
d | rwxr-xr-x | 77 | dft_siosi3_cdfit_2c | |
d | rwxr-xr-x | 49 | dft_x | |
d | rwxr-xr-x | 55 | dft_xdm1 | |
d | rwxr-xr-x | 59 | dielsalder | |
d | rwxr-xr-x | 4,096 | dimqm | |
d | rwxr-xr-x | 63 | dimqm_fd_pol | |
d | rwxr-xr-x | 67 | disp_dimer_ch4 | |
d | rwxr-xr-x | 79 | disp_dimer_ch4_cgmin | |
d | rwxr-xr-x | 63 | dmo_tddft_cd | |
d | rwxr-xr-x | 81 | dmo_tddft_cd_velocity | |
d | rwxr-xr-x | 65 | dntmc_h2o_nh3 | |
d | rwxr-xr-x | 49 | dplot | |
d | rwxr-xr-x | 57 | dplot_dft | |
d | rwxr-xr-x | 81 | ducc_be | |
d | rwxr-xr-x | 57 | esa-water | |
d | rwxr-xr-x | 61 | esp | |
d | rwxr-xr-x | 61 | esp_benzene | |
d | rwxr-xr-x | 73 | esp_uhf | |
d | rwxr-xr-x | 61 | et_zn_dimer | |
d | rwxr-xr-x | 57 | etf_hcons | |
d | rwxr-xr-x | 113 | ethane_qmmm | |
d | rwxr-xr-x | 4,096 | ethanol | |
d | rwxr-xr-x | 59 | etrans-fmo | |
d | rwxr-xr-x | 59 | etrans_hep | |
d | rwxr-xr-x | 69 | fe2-broken-symm | |
d | rwxr-xr-x | 51 | fh_m06 | |
d | rwxr-xr-x | 64 | geom_load_pdb | |
d | rwxr-xr-x | 93 | geom_load_xyz | |
d | rwxr-xr-x | 63 | geom_zmatrix | |
d | rwxr-xr-x | 69 | grad_nh3_trimer | |
d | rwxr-xr-x | 59 | grad_ozone | |
d | rwxr-xr-x | 57 | h-doublet | |
d | rwxr-xr-x | 51 | h2_bnl | |
d | rwxr-xr-x | 51 | h2_bnl2007 | |
d | rwxr-xr-x | 49 | h2mp2 | |
d | rwxr-xr-x | 45 | h2o | |
d | rwxr-xr-x | 67 | h2o-b3lyp-disp | |
d | rwxr-xr-x | 57 | h2o-bhlyp | |
d | rwxr-xr-x | 71 | h2o-camb3lyp-pol | |
d | rwxr-xr-x | 83 | h2o-camb3lyp-pol-cdfit | |
d | rwxr-xr-x | 67 | h2o-cambeckehh | |
d | rwxr-xr-x | 61 | h2o-campbe0 | |
d | rwxr-xr-x | 53 | h2o-hse | |
d | rwxr-xr-x | 63 | h2o-hse-srhf | |
d | rwxr-xr-x | 57 | h2o-lcpbe | |
d | rwxr-xr-x | 57 | h2o-noscf | |
d | rwxr-xr-x | 61 | h2o-occup-1 | |
d | rwxr-xr-x | 61 | h2o-occup-2 | |
d | rwxr-xr-x | 63 | h2o-response | |
d | rwxr-xr-x | 57 | h2o-ssb-d | |
d | rwxr-xr-x | 69 | h2o-ssb-d-b3lyp | |
d | rwxr-xr-x | 65 | h2o-ssb-d-opt | |
d | rwxr-xr-x | 51 | h2o-td | |
d | rwxr-xr-x | 73 | h2o2-prop-notrans | |
d | rwxr-xr-x | 65 | h2o2-response | |
d | rwxr-xr-x | 73 | h2o2-response-uhf | |
d | rwxr-xr-x | 89 | h2o2-response-uhf-damping | |
d | rwxr-xr-x | 55 | h2o2_fde | |
d | rwxr-xr-x | 53 | h2o_bnl | |
d | rwxr-xr-x | 73 | h2o_bnl2007_tddft | |
d | rwxr-xr-x | 93 | h2o_ccca | |
d | rwxr-xr-x | 59 | h2o_cg_opt | |
d | rwxr-xr-x | 75 | h2o_cg_opt_rob3lyp | |
d | rwxr-xr-x | 73 | h2o_cg_opt_ub3lyp | |
d | rwxr-xr-x | 67 | h2o_cg_to_diag | |
d | rwxr-xr-x | 81 | h2o_cg_to_diag_ub3lyp | |
d | rwxr-xr-x | 55 | h2o_core | |
d | rwxr-xr-x | 132 | h2o_core_hole | |
d | rwxr-xr-x | 120 | h2o_dftmp2_cgmin | |
d | rwxr-xr-x | 63 | h2o_diag_opt | |
d | rwxr-xr-x | 77 | h2o_diag_opt_ub3lyp | |
d | rwxr-xr-x | 67 | h2o_diag_to_cg | |
d | rwxr-xr-x | 81 | h2o_diag_to_cg_ub3lyp | |
d | rwxr-xr-x | 51 | h2o_dk | |
d | rwxr-xr-x | 57 | h2o_fixed | |
d | rwxr-xr-x | 78 | h2o_frozemb | |
d | rwxr-xr-x | 57 | h2o_hcons | |
d | rwxr-xr-x | 70 | h2o_opt | |
d | rwxr-xr-x | 67 | h2o_opt_simint | |
d | rwxr-xr-x | 96 | h2o_qmd | |
d | rwxr-xr-x | 90 | h2o_raman_1 | |
d | rwxr-xr-x | 93 | h2o_raman_2 | |
d | rwxr-xr-x | 90 | h2o_raman_3 | |
d | rwxr-xr-x | 93 | h2o_raman_4 | |
d | rwxr-xr-x | 90 | h2o_raman_5 | |
d | rwxr-xr-x | 57 | h2o_rodft | |
d | rwxr-xr-x | 63 | h2o_rpbe0_cg | |
d | rwxr-xr-x | 57 | h2o_selci | |
d | rwxr-xr-x | 65 | h2o_ub3lyp_cg | |
d | rwxr-xr-x | 124 | h2o_udftmp2_cgmin | |
d | rwxr-xr-x | 45 | h2o_vs98 | |
d | rwxr-xr-x | 55 | h2o_vscf | |
d | rwxr-xr-x | 53 | h2o_zts | |
d | rwxr-xr-x | 76 | h2s_finite | |
d | rwxr-xr-x | 83 | h3_dirdyvtst | |
d | rwxr-xr-x | 89 | h3tr1 | |
d | rwxr-xr-x | 4,096 | had | |
d | rwxr-xr-x | 4,096 | he | |
d | rwxr-xr-x | 63 | hess_actlist | |
d | rwxr-xr-x | 57 | hess_biph | |
d | rwxr-xr-x | 71 | hess_c6h6 | |
d | rwxr-xr-x | 109 | hess_c6h6_restart | |
d | rwxr-xr-x | 90 | hess_cg_nh3_b3lyp | |
d | rwxr-xr-x | 55 | hess_ch4 | |
d | rwxr-xr-x | 55 | hess_cr2 | |
d | rwxr-xr-x | 55 | hess_h2o | |
d | rwxr-xr-x | 55 | hess_nh3 | |
d | rwxr-xr-x | 67 | hess_nh3_dimer | |
d | rwxr-xr-x | 136 | hess_nh3_ub3lyp | |
d | rwxr-xr-x | 127 | hess_nh3_ub3lyp_restart | |
d | rwxr-xr-x | 57 | hi_nodisk | |
d | rwxr-xr-x | 59 | hi_zora_sf | |
d | rwxr-xr-x | 59 | hi_zora_so | |
d | rwxr-xr-x | 59 | i2_zora_so | |
d | rwxr-xr-x | 82 | intchk | |
d | rwxr-xr-x | 89 | k6h2o | |
d | rwxr-xr-x | 67 | li2h2_tce_ccsd | |
d | rwxr-xr-x | 53 | li3-c2v | |
d | rwxr-xr-x | 94 | lysH-qmmm | |
d | rwxr-xr-x | 127 | lys_qmmm | |
d | rwxr-xr-x | 57 | m08hx_ch3 | |
d | rwxr-xr-x | 57 | m08hx_h2o | |
d | rwxr-xr-x | 57 | m08so_ch3 | |
d | rwxr-xr-x | 57 | m08so_h2o | |
d | rwxr-xr-x | 57 | m11-l_ch3 | |
d | rwxr-xr-x | 57 | m11-l_h2o | |
d | rwxr-xr-x | 53 | m11_ch3 | |
d | rwxr-xr-x | 53 | m11_h2o | |
d | rwxr-xr-x | 57 | mcscf_ch2 | |
d | rwxr-xr-x | 61 | mcscf_ozone | |
d | rwxr-xr-x | 55 | mep-test | |
d | rwxr-xr-x | 89 | metagga_li4h4_0_dldf_dldf | |
d | rwxr-xr-x | 85 | metagga_li4h4_0_hfx_b95 | |
d | rwxr-xr-x | 81 | metagga_li4h4_0_m05_0 | |
d | rwxr-xr-x | 85 | metagga_li4h4_0_m05_m05 | |
d | rwxr-xr-x | 85 | metagga_li4h4_0_m062x_0 | |
d | rwxr-xr-x | 89 | metagga_li4h4_0_m062x_m06 | |
d | rwxr-xr-x | 81 | metagga_li4h4_0_m06_0 | |
d | rwxr-xr-x | 85 | metagga_li4h4_0_m06_m06 | |
d | rwxr-xr-x | 85 | metagga_li4h4_0_m08hx_0 | |
d | rwxr-xr-x | 93 | metagga_li4h4_0_m08hx_m08hx | |
d | rwxr-xr-x | 81 | metagga_li4h4_0_m11_0 | |
d | rwxr-xr-x | 85 | metagga_li4h4_0_m11_m11 | |
d | rwxr-xr-x | 83 | metagga_li4h4_0_pkzb_0 | |
d | rwxr-xr-x | 89 | metagga_li4h4_0_pkzb_pkzb | |
d | rwxr-xr-x | 83 | metagga_li4h4_0_tpss_0 | |
d | rwxr-xr-x | 89 | metagga_li4h4_0_tpss_tpss | |
d | rwxr-xr-x | 83 | metagga_li4h4_0_vs98_0 | |
d | rwxr-xr-x | 89 | metagga_li4h4_0_vs98_vs98 | |
d | rwxr-xr-x | 89 | metagga_li4h4_1_dldf_dldf | |
d | rwxr-xr-x | 85 | metagga_li4h4_1_hfx_b95 | |
d | rwxr-xr-x | 81 | metagga_li4h4_1_m05_0 | |
d | rwxr-xr-x | 85 | metagga_li4h4_1_m05_m05 | |
d | rwxr-xr-x | 85 | metagga_li4h4_1_m062x_0 | |
d | rwxr-xr-x | 89 | metagga_li4h4_1_m062x_m06 | |
d | rwxr-xr-x | 81 | metagga_li4h4_1_m06_0 | |
d | rwxr-xr-x | 85 | metagga_li4h4_1_m06_m06 | |
d | rwxr-xr-x | 85 | metagga_li4h4_1_m08hx_0 | |
d | rwxr-xr-x | 93 | metagga_li4h4_1_m08hx_m08hx | |
d | rwxr-xr-x | 81 | metagga_li4h4_1_m11_0 | |
d | rwxr-xr-x | 85 | metagga_li4h4_1_m11_m11 | |
d | rwxr-xr-x | 83 | metagga_li4h4_1_pkzb_0 | |
d | rwxr-xr-x | 89 | metagga_li4h4_1_pkzb_pkzb | |
d | rwxr-xr-x | 83 | metagga_li4h4_1_tpss_0 | |
d | rwxr-xr-x | 89 | metagga_li4h4_1_tpss_tpss | |
d | rwxr-xr-x | 83 | metagga_li4h4_1_vs98_0 | |
d | rwxr-xr-x | 89 | metagga_li4h4_1_vs98_vs98 | |
d | rwxr-xr-x | 59 | mp2_scs_n2 | |
d | rwxr-xr-x | 57 | mp2_si2h6 | |
d | rwxr-xr-x | 4,096 | myo | |
d | rwxr-xr-x | 53 | n2_ccsd | |
d | rwxr-xr-x | 63 | n2_rodft_lrc | |
d | rwxr-xr-x | 4,096 | na_k | |
d | rwxr-xr-x | 59 | natom_iorb | |
d | rwxr-xr-x | 59 | neb-fch3cl | |
d | rwxr-xr-x | 65 | neb-isobutene | |
d | rwxr-xr-x | 73 | nwxc_ad_nwdft_1ar | |
d | rwxr-xr-x | 73 | nwxc_ad_nwdft_1he | |
d | rwxr-xr-x | 73 | nwxc_ad_nwdft_1kr | |
d | rwxr-xr-x | 73 | nwxc_ad_nwdft_1ne | |
d | rwxr-xr-x | 73 | nwxc_ad_nwdft_1xe | |
d | rwxr-xr-x | 73 | nwxc_ad_nwdft_3he | |
d | rwxr-xr-x | 73 | nwxc_ad_nwdft_4as | |
d | rwxr-xr-x | 71 | nwxc_ad_nwdft_4n | |
d | rwxr-xr-x | 71 | nwxc_ad_nwdft_4p | |
d | rwxr-xr-x | 73 | nwxc_ad_nwdft_4sb | |
d | rwxr-xr-x | 73 | nwxc_ad_nwdft_bnz | |
d | rwxr-xr-x | 105 | nwxc_ad_nwdft_bnzp | |
d | rwxr-xr-x | 73 | nwxc_ad_tddft_1ar | |
d | rwxr-xr-x | 73 | nwxc_ad_tddft_1he | |
d | rwxr-xr-x | 73 | nwxc_ad_tddft_1kr | |
d | rwxr-xr-x | 73 | nwxc_ad_tddft_1ne | |
d | rwxr-xr-x | 73 | nwxc_ad_tddft_1xe | |
d | rwxr-xr-x | 73 | nwxc_ad_tddft_3he | |
d | rwxr-xr-x | 73 | nwxc_ad_tddft_4as | |
d | rwxr-xr-x | 71 | nwxc_ad_tddft_4n | |
d | rwxr-xr-x | 71 | nwxc_ad_tddft_4p | |
d | rwxr-xr-x | 73 | nwxc_ad_tddft_4sb | |
d | rwxr-xr-x | 73 | nwxc_mx_nwdft_1ar | |
d | rwxr-xr-x | 73 | nwxc_mx_nwdft_1he | |
d | rwxr-xr-x | 73 | nwxc_mx_nwdft_1kr | |
d | rwxr-xr-x | 73 | nwxc_mx_nwdft_1ne | |
d | rwxr-xr-x | 73 | nwxc_mx_nwdft_1xe | |
d | rwxr-xr-x | 73 | nwxc_mx_nwdft_3he | |
d | rwxr-xr-x | 73 | nwxc_mx_nwdft_4as | |
d | rwxr-xr-x | 71 | nwxc_mx_nwdft_4n | |
d | rwxr-xr-x | 71 | nwxc_mx_nwdft_4p | |
d | rwxr-xr-x | 73 | nwxc_mx_nwdft_4sb | |
d | rwxr-xr-x | 73 | nwxc_mx_nwdft_bnz | |
d | rwxr-xr-x | 105 | nwxc_mx_nwdft_bnzp | |
d | rwxr-xr-x | 73 | nwxc_mx_tddft_1ar | |
d | rwxr-xr-x | 73 | nwxc_mx_tddft_1he | |
d | rwxr-xr-x | 73 | nwxc_mx_tddft_1kr | |
d | rwxr-xr-x | 73 | nwxc_mx_tddft_1ne | |
d | rwxr-xr-x | 73 | nwxc_mx_tddft_1xe | |
d | rwxr-xr-x | 73 | nwxc_mx_tddft_3he | |
d | rwxr-xr-x | 73 | nwxc_mx_tddft_4as | |
d | rwxr-xr-x | 71 | nwxc_mx_tddft_4n | |
d | rwxr-xr-x | 71 | nwxc_mx_tddft_4p | |
d | rwxr-xr-x | 73 | nwxc_mx_tddft_4sb | |
d | rwxr-xr-x | 67 | nwxc_nwdft_1ar | |
d | rwxr-xr-x | 67 | nwxc_nwdft_1he | |
d | rwxr-xr-x | 67 | nwxc_nwdft_1kr | |
d | rwxr-xr-x | 67 | nwxc_nwdft_1ne | |
d | rwxr-xr-x | 67 | nwxc_nwdft_1xe | |
d | rwxr-xr-x | 67 | nwxc_nwdft_3he | |
d | rwxr-xr-x | 67 | nwxc_nwdft_4as | |
d | rwxr-xr-x | 65 | nwxc_nwdft_4n | |
d | rwxr-xr-x | 65 | nwxc_nwdft_4p | |
d | rwxr-xr-x | 67 | nwxc_nwdft_4sb | |
d | rwxr-xr-x | 67 | nwxc_nwdft_bnz | |
d | rwxr-xr-x | 99 | nwxc_nwdft_bnzp | |
d | rwxr-xr-x | 69 | nwxc_nwdft_u1he | |
d | rwxr-xr-x | 65 | nwxc_pspw_1ar | |
d | rwxr-xr-x | 65 | nwxc_pspw_1he | |
d | rwxr-xr-x | 65 | nwxc_pspw_1kr | |
d | rwxr-xr-x | 65 | nwxc_pspw_1ne | |
d | rwxr-xr-x | 65 | nwxc_pspw_1xe | |
d | rwxr-xr-x | 65 | nwxc_pspw_3he | |
d | rwxr-xr-x | 65 | nwxc_pspw_4as | |
d | rwxr-xr-x | 63 | nwxc_pspw_4n | |
d | rwxr-xr-x | 63 | nwxc_pspw_4p | |
d | rwxr-xr-x | 65 | nwxc_pspw_4sb | |
d | rwxr-xr-x | 73 | nwxc_pspw_new_1ar | |
d | rwxr-xr-x | 73 | nwxc_pspw_new_1he | |
d | rwxr-xr-x | 73 | nwxc_pspw_new_1kr | |
d | rwxr-xr-x | 73 | nwxc_pspw_new_1ne | |
d | rwxr-xr-x | 73 | nwxc_pspw_new_1xe | |
d | rwxr-xr-x | 73 | nwxc_pspw_new_3he | |
d | rwxr-xr-x | 73 | nwxc_pspw_new_4as | |
d | rwxr-xr-x | 71 | nwxc_pspw_new_4n | |
d | rwxr-xr-x | 71 | nwxc_pspw_new_4p | |
d | rwxr-xr-x | 73 | nwxc_pspw_new_4sb | |
d | rwxr-xr-x | 67 | nwxc_pspw_u1he | |
d | rwxr-xr-x | 67 | nwxc_pspw_u1ne | |
d | rwxr-xr-x | 67 | nwxc_tddft_1ar | |
d | rwxr-xr-x | 67 | nwxc_tddft_1he | |
d | rwxr-xr-x | 67 | nwxc_tddft_1kr | |
d | rwxr-xr-x | 67 | nwxc_tddft_1ne | |
d | rwxr-xr-x | 67 | nwxc_tddft_1xe | |
d | rwxr-xr-x | 67 | nwxc_tddft_3he | |
d | rwxr-xr-x | 67 | nwxc_tddft_4as | |
d | rwxr-xr-x | 65 | nwxc_tddft_4n | |
d | rwxr-xr-x | 65 | nwxc_tddft_4p | |
d | rwxr-xr-x | 67 | nwxc_tddft_4sb | |
d | rwxr-xr-x | 51 | o2_bnl | |
d | rwxr-xr-x | 51 | o2_bnl2007 | |
d | rwxr-xr-x | 53 | o2_ccca | |
d | rwxr-xr-x | 57 | o2_hfattn | |
d | rwxr-xr-x | 59 | o2_zora_so | |
d | rwxr-xr-x | 59 | o2minus-td | |
d | rwxr-xr-x | 67 | o3-broken-symm | |
d | rwxr-xr-x | 57 | o3-mixang | |
d | rwxr-xr-x | 62 | oh2 | |
d | rwxr-xr-x | 89 | oh3tr3 | |
d | rwxr-xr-x | 51 | oniom1 | |
d | rwxr-xr-x | 51 | oniom2 | |
d | rwxr-xr-x | 51 | oniom3 | |
d | rwxr-xr-x | 51 | oniom4 | |
d | rwxr-xr-x | 61 | p2ta-ex-opt | |
d | rwxr-xr-x | 55 | p2ta-vem | |
d | rwxr-xr-x | 137 | paw | |
d | rwxr-xr-x | 61 | paw-benzene | |
d | rwxr-xr-x | 57 | pbe-tddft | |
d | rwxr-xr-x | 59 | pbo_nesc1e | |
d | rwxr-xr-x | 47 | pkzb | |
d | rwxr-xr-x | 4,096 | prep | |
d | rwxr-xr-x | 73 | prop_cg_nh3_b3lyp | |
d | rwxr-xr-x | 57 | prop_ch3f | |
d | rwxr-xr-x | 59 | prop_gcube | |
d | rwxr-xr-x | 55 | prop_h2o | |
d | rwxr-xr-x | 67 | prop_mep_gcube | |
d | rwxr-xr-x | 65 | prop_uhf_ch3f | |
d | rwxr-xr-x | 63 | prop_uhf_h2o | |
d | rwxr-xr-x | 53 | propene | |
d | rwxr-xr-x | 141 | pspw | |
d | rwxr-xr-x | 114 | pspw-grimme | |
d | rwxr-xr-x | 75 | pspw2 | |
d | rwxr-xr-x | 139 | pspw_SiC | |
d | rwxr-xr-x | 4,096 | pspw_md | |
d | rwxr-xr-x | 77 | pspw_polarizability | |
d | rwxr-xr-x | 33 | pspw_qmmm | |
d | rwxr-xr-x | 154 | pspw_stress | |
d | rwxr-xr-x | 51 | ptatom | |
d | rwxr-xr-x | 47 | pyqa | |
d | rwxr-xr-x | 49 | pyqa3 | |
d | rwxr-xr-x | 55 | python_dplot_orbitals | |
d | rwxr-xr-x | 81 | qmd_dft_h2o_berendsen | |
d | rwxr-xr-x | 93 | qmd_dft_h2o_berendsen_props | |
d | rwxr-xr-x | 79 | qmd_dft_h2o_langevin | |
d | rwxr-xr-x | 77 | qmd_dft_h2o_rescale | |
d | rwxr-xr-x | 69 | qmd_dft_h2o_svr | |
d | rwxr-xr-x | 59 | qmd_mp2_n2 | |
d | rwxr-xr-x | 57 | qmd_props | |
d | rwxr-xr-x | 57 | qmd_tddft | |
d | rwxr-xr-x | 73 | qmd_tddft_h2o_svr | |
d | rwxr-xr-x | 132 | qmmm_esp0 | |
d | rwxr-xr-x | 114 | qmmm_freq | |
d | rwxr-xr-x | 131 | qmmm_grad0 | |
d | rwxr-xr-x | 130 | qmmm_opt0 | |
d | rwxr-xr-x | 4,096 | qmmm_rename | |
d | rwxr-xr-x | 55 | rimp2_he | |
d | rwxr-xr-x | 55 | rimp2_ne | |
d | rwxr-xr-x | 102 | rodft-cam | |
d | rwxr-xr-x | 53 | rohf_cn | |
d | rwxr-xr-x | 55 | rt_tddft_cytosine_cam_cdfit | |
d | rwxr-xr-x | 81 | rt_tddft_dimer_charge | |
d | rwxr-xr-x | 4,096 | rt_tddft_dipcontribs_h2o | |
d | rwxr-xr-x | 4,096 | rt_tddft_mocap | |
d | rwxr-xr-x | 120 | rt_tddft_restart | |
d | rwxr-xr-x | 47 | rt_tddft_tcne_spinkick | |
d | rwxr-xr-x | 85 | rt_tddft_water_abs_spec | |
d | rwxr-xr-x | 57 | sad_ch3hf | |
d | rwxr-xr-x | 51 | sadbig | |
d | rwxr-xr-x | 55 | sadsmall | |
d | rwxr-xr-x | 71 | scf_feco5 | |
d | rwxr-xr-x | 57 | si2cl6_gc | |
d | rwxr-xr-x | 57 | sif_sodft | |
d | rwxr-xr-x | 63 | small_intchk | |
d | rwxr-xr-x | 61 | sogga11_ch3 | |
d | rwxr-xr-x | 61 | sogga11_h2o | |
d | rwxr-xr-x | 63 | sogga11x_ch3 | |
d | rwxr-xr-x | 63 | sogga11x_h2o | |
d | rwxr-xr-x | 57 | sogga_ch3 | |
d | rwxr-xr-x | 57 | sogga_h2o | |
d | rwxr-xr-x | 75 | spin_ecps_heh_grad | |
d | rwxr-xr-x | 71 | spin_ecps_o_hess | |
d | rwxr-xr-x | 53 | startag | |
d | rwxr-xr-x | 57 | t3esigfpe | |
d | rwxr-xr-x | 55 | tagcheck | |
d | rwxr-xr-x | 4,096 | talc | |
d | rwxr-xr-x | 4,096 | tce_2emet_all | |
d | rwxr-xr-x | 71 | tce_active_ccsdt | |
d | rwxr-xr-x | 77 | tce_benzene_2emet_1 | |
d | rwxr-xr-x | 87 | tce_benzene_2emet_2_disk | |
d | rwxr-xr-x | 83 | tce_benzene_2emet_2_ga | |
d | rwxr-xr-x | 77 | tce_benzene_2emet_3 | |
d | rwxr-xr-x | 77 | tce_benzene_2emet_4 | |
d | rwxr-xr-x | 77 | tce_benzene_2emet_5 | |
d | rwxr-xr-x | 77 | tce_benzene_2emet_6 | |
d | rwxr-xr-x | 88 | tce_c20_triplet | |
d | rwxr-xr-x | 59 | tce_cc2_c2 | |
d | rwxr-xr-x | 71 | tce_ccsd2_t_cl2o | |
d | rwxr-xr-x | 66 | tce_ccsd_densmat | |
d | rwxr-xr-x | 92 | tce_ccsd_dplot | |
d | rwxr-xr-x | 58 | tce_ccsd_gradient | |
d | rwxr-xr-x | 67 | tce_ccsd_t_h2o | |
d | rwxr-xr-x | 69 | tce_ccsd_t_xmem | |
d | rwxr-xr-x | 79 | tce_cr_eom_t_ch_rohf | |
d | rwxr-xr-x | 75 | tce_cr_eom_t_ozone | |
d | rwxr-xr-x | 81 | tce_cr_eomccsd_t_xmem | |
d | rwxr-xr-x | 55 | tce_cuda | |
d | rwxr-xr-x | 4,096 | tce_dplot | |
d | rwxr-xr-x | 71 | tce_eaccsd_ozone | |
d | rwxr-xr-x | 72 | tce_eomccsd_densmat | |
d | rwxr-xr-x | 93 | tce_eomccsd_dplot | |
d | rwxr-xr-x | 64 | tce_eomccsd_gradient | |
d | rwxr-xr-x | 73 | tce_eomsd_eomsol1 | |
d | rwxr-xr-x | 73 | tce_eomsd_eomsol2 | |
d | rwxr-xr-x | 106 | tce_gradients | |
d | rwxr-xr-x | 102 | tce_h2o | |
d | rwxr-xr-x | 67 | tce_h2o_dipole | |
d | rwxr-xr-x | 65 | tce_h2o_eomcc | |
d | rwxr-xr-x | 85 | tce_hyperpolar_ccsd_big | |
d | rwxr-xr-x | 89 | tce_hyperpolar_ccsd_small | |
d | rwxr-xr-x | 65 | tce_ipccsd_f2 | |
d | rwxr-xr-x | 67 | tce_lr_ccsd_c2 | |
d | rwxr-xr-x | 65 | tce_lr_ccsd_t | |
d | rwxr-xr-x | 67 | tce_lr_ccsd_tq | |
d | rwxr-xr-x | 65 | tce_mrcc_bwcc | |
d | rwxr-xr-x | 4,096 | tce_mrcc_bwcc_subgroups | |
d | rwxr-xr-x | 65 | tce_mrcc_mkcc | |
d | rwxr-xr-x | 77 | tce_mrcc_mkcc_usspt | |
d | rwxr-xr-x | 51 | tce_n2 | |
d | rwxr-xr-x | 69 | tce_ozone_2eorb | |
d | rwxr-xr-x | 75 | tce_polar_ccsd_big | |
d | rwxr-xr-x | 79 | tce_polar_ccsd_small | |
d | rwxr-xr-x | 81 | tce_polar_ccsdt_small | |
d | rwxr-xr-x | 118 | tce_quantum_rotations | |
d | rwxr-xr-x | 83 | tce_rcr1_eom_t_ch_rohf | |
d | rwxr-xr-x | 79 | tce_rcr1_eom_t_ozone | |
d | rwxr-xr-x | 83 | tce_rcr2_eom_t_ch_rohf | |
d | rwxr-xr-x | 79 | tce_rcr2_eom_t_ozone | |
d | rwxr-xr-x | 67 | tce_rohf_uccsd | |
d | rwxr-xr-x | 63 | tce_save | |
d | rwxr-xr-x | 65 | tce_uhf_uccsd | |
d | rwxr-xr-x | 77 | tce_uracil_creomact | |
d | rwxr-xr-x | 4,096 | tce_vdw | |
d | rwxr-xr-x | 61 | tddft_ac_co | |
d | rwxr-xr-x | 75 | tddft_acetaldehyde | |
d | rwxr-xr-x | 75 | tddft_cg_nh3_b3lyp | |
d | rwxr-xr-x | 57 | tddft_h2o | |
d | rwxr-xr-x | 71 | tddft_h2o_mxvc20 | |
d | rwxr-xr-x | 65 | tddft_h2o_uhf | |
d | rwxr-xr-x | 79 | tddft_h2o_uhf_mxvc20 | |
d | rwxr-xr-x | 55 | tddft_he | |
d | rwxr-xr-x | 57 | tddft_n2+ | |
d | rwxr-xr-x | 67 | tddftgrad_ch2o | |
d | rwxr-xr-x | 63 | tddftgrad_co | |
d | rwxr-xr-x | 71 | tddftgrad_co_cis | |
d | rwxr-xr-x | 63 | tddftgrad_n2 | |
d | rwxr-xr-x | 71 | tddftgrad_n2_uks | |
d | rwxr-xr-x | 89 | tddftgrad_phenoxy_radical | |
d | rwxr-xr-x | 83 | tddftgrad_pyridine_opt | |
d | rwxr-xr-x | 53 | testtab | |
d | rwxr-xr-x | 55 | testtask | |
d | rwxr-xr-x | 47 | tpss | |
d | rwxr-xr-x | 49 | tpssh | |
d | rwxr-xr-x | 63 | tropt-ch3nh2 | |
d | rwxr-xr-x | 131 | trypsin | |
d | rwxr-xr-x | 53 | u_sodft | |
d | rwxr-xr-x | 61 | udft_aoresp | |
d | rwxr-xr-x | 53 | uo2_ecp | |
d | rwxr-xr-x | 57 | uo2_sodft | |
d | rwxr-xr-x | 67 | uo2_sodft_grad | |
d | rwxr-xr-x | 74 | uoverlap | |
d | rwxr-xr-x | 67 | vectors_rotate | |
d | rwxr-xr-x | 4,096 | water | |
d | rwxr-xr-x | 98 | wfn1_3he | |
d | rwxr-xr-x | 94 | wfn1_be | |
d | rwxr-xr-x | 90 | wfn1_h | |
d | rwxr-xr-x | 111 | wfn1_h2 | |
d | rwxr-xr-x | 106 | wfn1_h2_eq | |
d | rwxr-xr-x | 94 | wfn1_he | |
d | rwxr-xr-x | 59 | xe-zora-mp | |
d | rwxr-xr-x | 65 | xe-zora-mp-so | |
d | rwxr-xr-x | 59 | xe_zora_sf | |
d | rwxr-xr-x | 78 | zmatrix |