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

[Tatiana Korona]

You just get E^{n0} (with or without response for the second-order 
corrections depending on the absence or presence of "(unc)" in the 
output). This is written explicitly in the new version of the manual 
(2008.x).

Tatiana

On Wed, 23 Sep 2009, cong.wang wrote:

> 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
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>

Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND


`The man who makes no mistakes does not usually make anything.'
                                        Edward John Phelps (1822-1900)