echo "#method=B3LYP base=6-31G* charges=mne front=short" > list_sdf; ls *.sdf >> list_sdf; charges -l list_sdf -p B3LYP631GH
echo "#method=B3LYP base=STO-3G charges=mne front=short" > list_sdf; ls *.sdf >> list_sdf; charges -l list_sdf -p B3LYPSTO3G
echo "#method=HF base=6-31G* charges=mne front=short" > list_sdf; ls *.sdf >> list_sdf; charges -l list_sdf -p HF631GH
echo "#method=HF base=STO-3G charges=mne front=short" > list_sdf; ls *.sdf >> list_sdf; charges -l list_sdf -p HFSTO3G
