memory 2000 MB molecule dimer { Ne -- Ne 1 R } Rvals=[2.5, 2.7, 2.9] set { basis aug-cc-pVDZ scf_type DF freeze_core True } E_tot = {} E_disp = {} E_elst = {} E_exch = {} E_ind = {} for R in Rvals: dimer.R = R energy('sapt2+(3)dmp2') E_disp[R] = get_variable('SAPT DISP ENERGY') * psi_hartree2kcalmol E_elst[R] = get_variable('SAPT ELST ENERGY') * psi_hartree2kcalmol E_exch[R] = get_variable('SAPT EXCH ENERGY') * psi_hartree2kcalmol E_ind[R] = get_variable('SAPT IND ENERGY') * psi_hartree2kcalmol E_tot[R] = get_variable('SAPT TOTAL ENERGY') * psi_hartree2kcalmol psi4.print_out("\n") psi4.print_out(" Summary of SAPT result (kcal/mol)\n") psi4.print_out(" R E_tot E_elst E_exch E_disp E_ind\n") for R in Rvals: psi4.print_out("%6.3f %10.3f %10.3f %10.3f %10.3f %10.3f\n" % (R, E_tot[R], E_elst[R], E_exch[R], E_disp[R], E_ind[R]))

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