[molpro-user] Adding orbitals in a set of output orbitals

[Shachar Klaiman]

Dear Aurelie,

I am not sure about the error you get but take a look on a recent paper by
Tatiana Korona (
http://www.tandfonline.com/doi/suppl/10.1080/00268976.2011.638330#tabModule).
In the supplementary material she explains how a vector can be added to a
set of HF orbitals. While her usage is different than yours it should be
easy for you to modify it to suit your needs.

I hope this helps.

Best,
Shachar




On Tue, Aug 13, 2013 at 10:03 PM, aurelie perveaux <
aurelie.perveaux at u-psud.fr> wrote:

>  Dear All,
>
>
>
> I want to add an orbital in a set of orbital already defined. I want to
> add this atomic orbital to be consider as a molecular orbital, i don t want
> it to mix with the other orbital that is why i m not using a user defined
> basis set to put it in.
>
> So i thought about using the move/add option but i am encouting some
> trouble.
>
> here my input:
>  memory,100,m
>  print,basis,orbitals,civector
>  symmetry,x
>  geometry={
>  O1
>  O2 , O1 , R1
>  O3 , O1 , R2 , O2 , A
>  }
>  R1=2.409
>  R2=2.409
>  A=116.9 Degree
>  spherical
>  basis=aug-cc-pvtz
>  hf
>  orbital,2140.2
>  {mcscf
>  start,2140.2
>  closed,3,0
>  occ,12,3
>  wf,24,2,0;state,2
>  wf,24,1,0;state,4
>  orbital,2141.2
>  }
>
>
>  symmetry,x
>  geometry={
>  O
>  }
>  spherical
>  basis={
>  spdf,O,vtz
>  s,1,0.0000001
>  }
>  hf
>  orbital,2142.2
>
>  symmetry,x
>  geometry={
>  O1
>  O2 , O1 , R1
>  O3 , O1 , R2 , O2 , A
>  }
>  R1=2.409
>  R2=2.409
>  A=116.9 Degree
>
>  {merge
>  orbital,2141.2
>  move,1.1,1.1,1.1
>  move,2.1,2.1,2.1
>  move,3.1,3.1,3.1
>  move,4.1,4.1,4.1
>  move,5.1,5.1,5.1
>  move,6.1,6.1,6.1
>  move,7.1,7.1,7.1
>  move,8.1,8.1,8.1
>  move,9.1,9.1,9.1
>  move,10.1,10.1,10.1
>  move,11.1,11.1,11.1
>  move,12.1,12.1,12.1
>  move,1.2,1.2,1.2
>  move,2.2,2.2,2.2
>  move,3.2,3.2,3.2
>  orbital,2142.2
>  add,5.1,5.1,13.1
>  save,2143.2}
>
>
>  I don't want to touch to my first molecular orbitals that is why i m
> redefining them., and after with the add card i m adding my extra orbital
> save in the record 2142.2
>  unfortunalty that generat this error message:
>
>   PROGRAM * MERGE   Author: H.-J. Werner
>
>
>   Molecular orbitals read from record     2141.2  Type=MCSCF/NATURAL
> (state averaged)
>
>
>   Error in MERGE/ADD/MOVE: Basis dimension or offset not correct:   1  90
>  61
>
>
>
>
> ==> i do understand that the problem must be the size of the basis which
> is diferent in the output and the input (one orbital more in the output
> than in the input). But i don t understand who to use the offset (if the
> offset is usefull to fix this problem) or to define properly the basis size.
>
>
>
> Maybe i m not even doing the right strategy for what i want to achieve.
> Feel free to let me know!
>
>
>
> Thank you for your answers.
>
> Best Regards
>
> Aurelie Perveaux
>
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>
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>
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