[molpro-user] Double perturbation expansion in SAPT in molpro

[cong.wang]

Dear everyone,

  Excuse me, I have a question about SAPT method in molpro. If I
choose Hartree-Fock as the description of monomer, in principle there
are two perturbed Hamiltonians, for intramolecular correlation and
intermolecular interaction, on the B. Jeziorski, R. Moszynski and K.
Szalewicz, Chem. Rev. 94, 1887. (1994)., section VI, the authors
formulate the problem denoting to E^{ni} in eqn (108), n is the level
of intermolecular perturbation and i is the level of intramolecular
perturbation,

  But when I run a SAPT-HF calculation on molpro, I can only get E^{n}
not E^{ni}, e.g.

*******************************
 E1pol                  -0.00495515          ( -0.49551462E-02)
 E1exch                  0.03564242          (  0.35642421E-01)
 E1exch(S2)              0.03564149          (  0.35641486E-01)
 E2ind                  -0.00080029          ( -0.80029410E-03)
 E2ind-exch              0.00065817          (  0.65816806E-03)
 E2disp(unc)            -0.05012979          ( -0.50129793E-01)
 E2disp                 -0.06129601          ( -0.61296013E-01)
 E2disp-exch(unc)        0.00123750          (  0.12375035E-02)
 E2disp-exch             0.00159475          (  0.15947533E-02)

 E1tot                   0.03068727          (  0.30687275E-01)
 E2tot                  -0.05984339          ( -0.59843386E-01)
 E1tot+E2tot            -0.02915611          ( -0.29156111E-01)
*******************************

  Actually how the HF-SAPT is implemented for molpro 2006? Is that
only for intermolecular perturbation or both inter- and intra-? If
both, is there any way to print out E^{ni}?

Thank you very much
Best regards
Cong Wang

Ph. D. Student
Department of Chemistry
Laboratory for Instruction in Swedish
University of Helsinki
A.I. Virtanens plats 1
P.O. Box 55
FI-00014 University of Helsinki
FINLAND