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

[cong.wang]

Dear Dr. Korona,

  I see! I didn't check the new version of manual!

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

2009/9/23 Tatiana Korona <tania at tiger.chem.uw.edu.pl>:
> 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
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user
>>
>
> 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)
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