loos/srDFT_G2
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added Inputs_G1

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Emmanuel Giner 2019-03-26 15:03:58 +01:00
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commit 173b8bf3dc
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Ref/Inputs_G1/README Normal file
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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

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Ref/Inputs_G1/script_G2_VD.sh Normal file → Executable file
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