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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
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Al.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
atomization_energies added Inputs_G1 2019-03-26 15:02:24 +01:00
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C.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
CH2_1A1.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
CH2_3B1.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
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CH4.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
CH4O.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
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Cl2.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
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ClF.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
ClO.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
CN.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
CO2.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
CO.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
create_ezfio_from_g09_xyz.sh added Inputs_G1 2019-03-26 15:02:24 +01:00
CS.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
F2.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
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H2CO.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
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H3CSH.zmt added Inputs_G1 2019-03-26 15:02:24 +01:00
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HOCl.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
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Li.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
LiF.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
LiH.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
list_atoms added Inputs_G1 2019-03-26 15:02:24 +01:00
list_molecules added Inputs_G1 2019-03-26 15:02:24 +01:00
Mg.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
N2.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
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Na.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
NaCl.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
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NO.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
O2.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
O.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
OH.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
P2.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
P.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
PH2.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
PH3.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
qp_create_ezfio_from_g09_zmat added Inputs_G1 2019-03-26 15:02:24 +01:00
README added Inputs_G1 2019-03-26 15:03:58 +01:00
S2.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
S.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
script_G2_VD.sh added Inputs_G1 2019-03-26 15:03:58 +01:00
Si2.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
Si2H6.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
Si.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
SiH2_1A1.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
SiH2_3B1.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
SiH3.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
SiH4.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
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SO.xyz added Inputs_G1 2019-03-26 15:02:24 +01:00
test added Inputs_G1 2019-03-26 15:02:24 +01:00

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