diff --git a/Ref/Inputs_G1/README b/Ref/Inputs_G1/README new file mode 100644 index 0000000..efe7408 --- /dev/null +++ b/Ref/Inputs_G1/README @@ -0,0 +1,4 @@ +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 diff --git a/Ref/Inputs_G1/script_G2_VD.sh b/Ref/Inputs_G1/script_G2_VD.sh old mode 100644 new mode 100755