[molpro-user] (TiO)2+

[Omololu]

Hi,

I am trying to perform a Hartree-Fock energy calculation for the system mentioned above with aug-cc-pvtz for O and aug-cc-pwCVTZ-DK (downloaded from EMSL basis set site) for Ti. I use the "wf,28" option in MOLPRO and "ICHARG=2" one in GAMESS.
The problem is that at large separations (say, 9 bohrs), I get different results between GAMESS (-920.706634 Hartrees) and MOLPRO (-920.4296532 Hartrees). At short separations (say, 2 bohrs) GAMESS & MOLPRO agree.
Does anyone know if this is a pathological system? Is there a way to make  MOLPRO give the lower energy? Is there a way to force the system to go to Ti4+ and O2- at long distance?

Thanks in advance for any help.

Ciao,
o.

***************** SEEK GOD! *******************


--- On Tue, 9/22/09, cong.wang <cong.wang at helsinki.fi> wrote:

> From: cong.wang <cong.wang at helsinki.fi>
> Subject: [molpro-user] Double perturbation expansion in SAPT in molpro
> To: molpro-user at molpro.net
> Date: Tuesday, September 22, 2009, 5:20 PM
> 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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