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]))<a href="http://www.shanxitv.org/">¾Ã¾Ã¾«Æ·¹ú²ú99¾Ã¾ÃÏ㽶</a>
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