5 lines
192 B
Plaintext
5 lines
192 B
Plaintext
|
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
|