# optimize with HF/6-31g*
# calculate energy with MP2/g-311+g**

memory 8 GB   # use as much as you’ve got

# For Cartesian coordinates, use XYZ coordinates
# COORDINATES will be replaced with XYZ or ZMatric coordinates
molecule my_mol {
$COORDINATES}

# set smaller basis set for geometry HT geometry optimization
set {
    basis 6-31G*
    scf_type df
    guess sad
    ints_tolerance 1.0E-8
}
    
optimize('scf')   # geometry optimization with HF

# change basis set for single point energy calculation
set {
    basis 6-311+G**
    scf_type df
    guess sad
}
#DFT_energy = energy ('b3lyp') * psi_hartree2kcalmol # single point energy
MP2_energy = energy ('df-mp2') * psi_hartree2kcalmol  # calculate single point energy with MP2

# XYZ_FILE_TO_SAVE and SD_FILE_TO_SAVE will be replaced with filenames
my_mol.save_xyz_file("$XYZ_FILE_TO_SAVE", False)
command="obabel -ixyz $XYZ_FILE_TO_SAVE -osd $SD_FILE_TO_SAVE --property 'MP2_Energy(kcal/mol)' %.4f " % MP2_energy
os.system(command)
command='echo "Psi4 results for $SD_FILE_TO_SAVE " | mail -s "Psi4 results" -a $SD_FILE_TO_SAVE $EMAIL' 
os.system(command)
#print "DFT_Energy(kcal/mol)=%.4f" % (DFT_energy)
#print "MP2_Energy(kcal/mol)=%.4f" % (MP2_energy)