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srDFT_G2/Ref/Inputs_G1
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Emmanuel Giner 173b8bf3dc added Inputs_G1
2019-03-26 15:03:58 +01:00
..
Al.xyz
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atomization_energies
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B.xyz
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Be.xyz
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BeH.xyz
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C2H2
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C2H2.xyz
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C2H4.xyz
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C2H6.xyz
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C.xyz
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CH2_1A1.xyz
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CH2_3B1.xyz
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CH3.xyz
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CH3Cl.xyz
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CH3SH.xyz
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CH4.xyz
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CH4O.xyz
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CH.xyz
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Cl2.xyz
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Cl.xyz
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ClF.xyz
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ClO.xyz
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CN.xyz
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CO2.xyz
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CO.xyz
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create_ezfio_from_g09_xyz.sh
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CS.xyz
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F2.xyz
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F.xyz
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H2CO.xyz
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H2O2.xyz
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H2O.xyz
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H2S.xyz
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H3COH.xyz
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H3CSH.xyz
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H3CSH.zmt
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H.xyz
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HCl.xyz
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HCN.xyz
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HCO.xyz
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HF.xyz
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HOCl.xyz
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Li2.xyz
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Li.xyz
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LiF.xyz
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LiH.xyz
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list_atoms
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list_molecules
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Mg.xyz
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N2.xyz
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N2H4
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N2H4.xyz
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N.xyz
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Na2.xyz
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Na.xyz
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NaCl.xyz
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NH2.xyz
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NH3.xyz
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NH.xyz
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NO.xyz
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O2.xyz
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O.xyz
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OH.xyz
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P2.xyz
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P.xyz
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PH2.xyz
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PH3.xyz
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qp_create_ezfio_from_g09_zmat
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README
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S2.xyz
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S.xyz
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script_G2_VD.sh
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Si2.xyz
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Si2H6.xyz
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Si.xyz
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SiH2_1A1.xyz
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SiH2_3B1.xyz
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SiH3.xyz
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SiH4.xyz
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SiO.xyz
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SO2.xyz
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SO.xyz
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test
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README 

First create the ezfio for all set of molecule: 
./create_ezfio_from_g09_xyz.sh cc-pvdz # here in the cc-pvdz basis for instance
then shoot the ROHF and DFT correction 
sbatch script_G2_VD.sh