[molpro-user] save/relaod orbital domains? -- PART II

[Grant Hill]

Dear Raphael,

I can't immediately spot any error in your input, but if you want to send me your full output off-list I can take a look at it and see if I can figure it out. Couple of other points:

1) If you do not need the energy of the separated complex,  you can save some time by adding domonly=1 to the relevant df-lmp2 block.

2) Your MP2Fit auxiliary basis on Ag is very small and I would be surprised if it produced a useful energy. I would recommend you use the vdz-pp/mp2fit basis for Ag, this can be downloaded from the EMSL basis set exchange (it's also in the Molpro library for version 2010.1).

HTH,

Grant



On 19 Oct 2010, at 18:45, Berger Raphael wrote:

> Dear Molpro-Users,
> 
> after some more trial and error, i mananged to get a liitle
> step ahead (btw i use 2009.1):
> ---------------------------------------------------------------
> ***
> memory,400,m
> file,1,agh+_2_avdz.wf
> file,2,agh+_2_avdz.gf
> angstrom;
> orient,noorient;
> symmetry,nosym;
> ragh   =    2.049180
> wi     =      90.0
> dih    =     180.0
> geometry={
> H1 ;
> Ag2, H1,  ragh;
> Ag3, Ag2, ragag, H1, wi;
> H4, Ag3, ragh, Ag2, wi, H1, dih;
> }
> set,charge=0
> basis={H=AVDZ,C=AVDZ,N=AVDZ,Ag=VDZ-PP;
> set,dfmp
> default=avdz/mp2fit
> s, Ag , 0.15353000000E-01
> c, 1.1, 1
> p, Ag , 0.20861200000E-01
> c, 1.1, 1
> d, Ag , 0.35359100000E-01
> c, 1.1, 1
> f, Ag , 0.57147400000E-01
> c, 1.1, 1
> g, Ag , 0.16825000000
> c, 1.1, 1
> h, Ag , 0.63331600000
> c, 1.1, 1
> c, 1.1, 1
> i, Ag , 1.1927000000
> c, 1.1, 1
> }
>    ragag  =    10.00000
>    gdirect
>    hf
> 
>    {df-lmp2,scsgrd=1,nocheck,df_basis=dfmp;
>     local,epart=5.0,savedom=6000.2;
>     enepart}
> 
> dist=[3.30,3.40,3.50]
> do i=1,#dist
>    ragag=dist(i)
> 
>    gdirect
>    hf
> 
>    {df-lmp2,scsgrd=1,nocheck,df_basis=dfmp;
>     local,restdom=6000.2;
>     enepart}
> 
> enddo
> ---------------------------------------------------------
> 
> 
> Now it loads obvoiously the orbital domains, but when it comes to the 
> first closer geometry I get:
> 
> --------------------------------------------------------------------------------
>  Energy partitioning according to center groups not possible!
>  SCS-LMP2 correlation energy:          -0.099017880401   (PS=  1.200000 
> PT=  0.333333)
>  SCS-LMP2 total energy:              -293.275321688653
>  Energy partitioning according to connectivity
>  =============================================
>   ICON   RMIN    RMAX          ECORR              ESUM        NUMBER OF 
> PAIRS
>     0   0.000   0.000    -0.098938689415    -0.098938689415        42
>   LMP2 correlation energy              -0.098938689415
>  !LMP2 total energy                  -293.275242497667
> ---------------------------------------------------------------------------------
> 
> What might be the reason? How to solve the problem?
> 
> best regards
> 	Raphael Berger
> 
> 
>> Dear Molpro-users,
>> 
>> for some reason I'm not able to understand the text in the
>> manual regarding the loading and saving of orbital domains
>> for a lmp2 calcluation. I want to calculate the interaction energy
>> contributions of the correaltion energy of a (dicationic)dimer:
>> First at long distance, save the orbital domains and then redo the
>> calculations for shorter distances with the same monomer orbitals.
>> Somehow I seem to confuse the directive/command realms. Here is my input:
>> 
>> ------------------------------------------------
>> ***
>> memory,400,m
>> angstrom;
>> orient,noorient;
>> symmetry,nosym;
>> geometry={
>> Ag1;
>> Ag2,Ag1,r;
>> }
>> set,charge=2
>> basis={Ag=VDZ-PP;
>> set,dfmp
>> default=avdz/mp2fit
>> s, Ag , 0.15353000000E-01
>> c, 1.1, 1
>> p, Ag , 0.20861200000E-01
>> c, 1.1, 1
>> d, Ag , 0.35359100000E-01
>> c, 1.1, 1
>> f, Ag , 0.57147400000E-01
>> c, 1.1, 1
>> g, Ag , 0.16825000000
>> c, 1.1, 1
>> h, Ag , 0.63331600000
>> c, 1.1, 1
>> i, Ag , 1.1927000000
>> c, 1.1, 1
>> }
>>   r=5.0
>>   gdirect
>>   hf
>> 
>>   {df-lmp2,scsgrd=1,nocheck,df_basis=dfmp;
>>    enepart,6,1;
>>    local,save=6000.2;
>>   }
>> 
>> dist=[3.1,3.0,2.9]
>> do i=1,#dist
>>   r=dist(i)
>> 
>>   gdirect
>>   hf
>> 
>>   local,start=6000.2;
>>   {df-lmp2,scsgrd=1,nocheck,df_basis=dfmp;
>>    enepart,6,1;
>>   }
>> enddo
>> 
>> ---------------------------------------------------
>> 
>> any help is exteremly appreciated!
>> 
>> best regards
>> 	Raphael
>> 
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>> 
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