├── Makefile ├── Makefile.rule ├── Makefile.subdir ├── README.md ├── conda.md ├── jmol.md ├── nwchem ├── Makefile ├── README.md ├── cisplatin │ ├── cisplatin-opt.xyz │ ├── cisplatin.in │ ├── cisplatin.molden │ └── cisplatin.out ├── mos_xtb_nwchem.png └── transplatin │ ├── transplatin-opt.xyz │ ├── transplatin.in │ └── transplatin.out ├── psi4 ├── Makefile ├── README.md ├── methylcyclohexane │ ├── MINAO_0.in │ ├── MINAO_0.out │ ├── MINAO_1.in │ ├── MINAO_1.out │ ├── MINAO_2.in │ ├── MINAO_2.out │ ├── MINAO_3.in │ ├── MINAO_3.out │ ├── STO-3G_0.in │ ├── STO-3G_0.out │ ├── STO-3G_1.in │ ├── STO-3G_1.out │ ├── STO-3G_2.in │ ├── STO-3G_2.out │ ├── STO-3G_3.in │ ├── STO-3G_3.out │ ├── STO-6G_0.in │ ├── STO-6G_0.out │ ├── STO-6G_1.in │ ├── STO-6G_1.out │ ├── STO-6G_2.in │ ├── STO-6G_2.out │ ├── STO-6G_3.in │ ├── STO-6G_3.out │ ├── collect.sh │ ├── def2-QZVP_0.in │ ├── def2-QZVP_0.out │ ├── def2-QZVP_1.in │ ├── def2-QZVP_1.out │ ├── def2-QZVP_2.in │ ├── def2-QZVP_2.out │ ├── def2-QZVP_3.in │ ├── def2-QZVP_3.out │ ├── def2-SVP_0.in │ ├── def2-SVP_0.out │ ├── def2-SVP_1.in │ ├── def2-SVP_1.out │ ├── def2-SVP_2.in │ ├── def2-SVP_2.out │ ├── def2-SVP_3.in │ ├── def2-SVP_3.out │ ├── def2-SVpPp_0.in │ ├── def2-SVpPp_0.out │ ├── def2-SVpPp_1.in │ ├── def2-SVpPp_1.out │ ├── def2-SVpPp_2.in │ ├── def2-SVpPp_2.out │ ├── def2-SVpPp_3.in │ ├── def2-SVpPp_3.out │ ├── def2-TZVP_0.in │ ├── def2-TZVP_0.out │ ├── def2-TZVP_1.in │ ├── def2-TZVP_1.out │ ├── def2-TZVP_2.in │ ├── def2-TZVP_2.out │ ├── def2-TZVP_3.in │ ├── def2-TZVP_3.out │ ├── geomopt │ │ ├── collect.sh │ │ ├── conformer0.in │ │ ├── conformer0.out │ │ ├── conformer0.xyz │ │ ├── conformer1.in │ │ ├── conformer1.out │ │ ├── conformer1.xyz │ │ ├── conformer2.in │ │ ├── conformer2.out │ │ ├── conformer2.xyz │ │ ├── conformer3.in │ │ ├── conformer3.out │ │ ├── conformer3.xyz │ │ ├── conformers.xyz │ │ ├── crest_conformers.xyz │ │ └── makeinp.sh │ ├── makeinput.sh │ ├── mets.sh │ ├── minao.gbs │ ├── sto-2g.gbs │ ├── sto-3g.gbs │ ├── sto-4g.gbs │ ├── sto-5g.gbs │ └── sto-6g.gbs └── transition_metals │ ├── collect.sh │ ├── cro2f2.xyz │ ├── cro2f2_STO-3G_lda.in │ ├── cro2f2_STO-3G_lda.out │ ├── cro2f2_STO-3G_lda.xyz │ ├── cro2f2_STO-3G_pbe.in │ ├── cro2f2_STO-3G_pbe.out │ ├── cro2f2_STO-3G_pbe.xyz │ ├── cro2f2_STO-3G_r2scan.in │ ├── cro2f2_STO-3G_r2scan.out │ ├── cro2f2_STO-3G_r2scan.xyz │ ├── cro2f2_STO-6G_lda.in │ ├── cro2f2_STO-6G_lda.out │ ├── cro2f2_STO-6G_lda.xyz │ ├── cro2f2_STO-6G_pbe.in │ ├── cro2f2_STO-6G_pbe.out │ ├── cro2f2_STO-6G_pbe.xyz │ ├── cro2f2_STO-6G_r2scan.in │ ├── cro2f2_STO-6G_r2scan.out │ ├── cro2f2_STO-6G_r2scan.xyz │ ├── cro2f2_def2-QZVP_lda.in │ ├── cro2f2_def2-QZVP_lda.out │ ├── cro2f2_def2-QZVP_lda.xyz │ ├── cro2f2_def2-QZVP_pbe.in │ ├── cro2f2_def2-QZVP_pbe.out │ ├── cro2f2_def2-QZVP_pbe.xyz │ ├── cro2f2_def2-QZVP_r2scan.in │ ├── cro2f2_def2-QZVP_r2scan.out │ ├── cro2f2_def2-QZVP_r2scan.xyz │ ├── cro2f2_def2-SVP_lda.in │ ├── cro2f2_def2-SVP_lda.out │ ├── cro2f2_def2-SVP_lda.xyz │ ├── cro2f2_def2-SVP_pbe.in │ ├── cro2f2_def2-SVP_pbe.out │ ├── cro2f2_def2-SVP_pbe.xyz │ ├── cro2f2_def2-SVP_r2scan.in │ ├── cro2f2_def2-SVP_r2scan.out │ ├── cro2f2_def2-SVP_r2scan.xyz │ ├── cro2f2_def2-SVpPp_lda.in │ ├── cro2f2_def2-SVpPp_lda.out │ ├── cro2f2_def2-SVpPp_lda.xyz │ ├── cro2f2_def2-SVpPp_pbe.in │ ├── cro2f2_def2-SVpPp_pbe.out │ ├── cro2f2_def2-SVpPp_pbe.xyz │ ├── cro2f2_def2-SVpPp_r2scan.in │ ├── cro2f2_def2-SVpPp_r2scan.out │ ├── cro2f2_def2-SVpPp_r2scan.xyz │ ├── cro2f2_def2-TZVP_lda.in │ ├── cro2f2_def2-TZVP_lda.out │ ├── cro2f2_def2-TZVP_lda.xyz │ ├── cro2f2_def2-TZVP_pbe.in │ ├── cro2f2_def2-TZVP_pbe.out │ ├── cro2f2_def2-TZVP_pbe.xyz │ ├── cro2f2_def2-TZVP_r2scan.in │ ├── cro2f2_def2-TZVP_r2scan.out │ ├── cro2f2_def2-TZVP_r2scan.xyz │ ├── cro2f2_gfn0.stdout │ ├── cro2f2_gfn0.xyz │ ├── cro2f2_gfn1.stdout │ ├── cro2f2_gfn1.xyz │ ├── cro2f2_gfn2.stdout │ ├── cro2f2_gfn2.xyz │ ├── form_table.sh │ ├── get_geometry.py │ ├── makeinput.sh │ ├── sto-2g.gbs │ ├── sto-3g.gbs │ ├── sto-4g.gbs │ ├── sto-5g.gbs │ └── sto-6g.gbs ├── qe ├── Makefile ├── README.md ├── zns_polymorphs.png ├── zns_sphalerite │ ├── kmesh │ │ ├── run.sh │ │ ├── zns_sphalerite_exp_k1_222.in │ │ ├── zns_sphalerite_exp_k1_222.out │ │ ├── zns_sphalerite_exp_k2_444.in │ │ ├── zns_sphalerite_exp_k2_444.out │ │ ├── zns_sphalerite_exp_k3_888.in │ │ ├── zns_sphalerite_exp_k3_888.out │ │ ├── zns_sphalerite_exp_k4_121212.in │ │ └── zns_sphalerite_exp_k4_121212.out │ ├── zns_bands.gnu │ ├── zns_bands_gnuplot │ ├── zns_sphalerite.cif │ ├── zns_sphalerite_bands.in │ ├── zns_sphalerite_bands.out │ ├── zns_sphalerite_bandsx.in │ ├── zns_sphalerite_bandsx.out │ ├── zns_sphalerite_opt.in │ ├── zns_sphalerite_opt.out │ ├── zns_sphalerite_plotband.in │ └── zns_sphalerite_plotband.out ├── zns_sphalerite_bands.png └── zns_wurtzite │ ├── zns_wurtzite.cif │ ├── zns_wurtzite_opt.in │ └── zns_wurtzite_opt.out ├── top500.md └── xtb ├── Makefile ├── README.md ├── cisplatin ├── cisplatin.molden ├── cisplatin.out 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