[molpro-user] CCSD(T) calculation

[CheikhTidiane BOP]

Hello dear Hill,
I tried you suggestion and the calculation walked just for the first step (ie, RCCSD(T) is done for the AlO-He system and blocks for the AlO molecue). It occurs the fellowing message.
 The number of valence orbitals is .le. 0.
 One possible cause of this is that there are no orbitals available, ie you might have forgotten
 to do a Hartree-Fock calculation. Another possiblity is that the number of electrons is .le. half
 the number of uncorrelated core orbitals.

Thank you for you help
________________________________________
De : Grant Hill <grant.hill at sheffield.ac.uk>
Envoyé : lundi 6 juin 2016 09:50:04
À : CheikhTidiane BOP
Cc : Molpro-user Molpro-user
Objet : Re: [molpro-user] CCSD(T) calculation

Hello,

It appears that you have an open shell system, so replacing ccsd(t) with uccsd(t) may be what you need.

Depending on what you are trying to achieve, it may also be worth considering using a correlation consistent basis set with "tight-d” functions for Al. This can be accessed as avdz+d in Molpro.

HTH,
Grant


> On 5 Jun 2016, at 16:50, CheikhTidiane BOP <cheikhtidiane.bop at ucad.edu.sn> wrote:
>
> Dear molpro users,
> I'm running a ccsd(t) calculation for a potential energy surface but it shows the fellowing error which i can't correct
> " NUMBER OF OCCUPIED ORBITALS NOT CONSISTENT WITH NUMBER OF ELECTRONS FOR CCSD. NELEC=  23  NCORE=  6  NCLOS=  6  NOCC= 12  MS2= 1 "
> I do need help, thank you for correcting the input.
>
> ***,potentiel d'interaction AlO avec He
> memory,180.0,m;
> GPRINT,orbitals,civector,basis
> rAlO=3.057387897
> mAl=26.981538
> mO=15.99940
>
> rcmAl=mO*rAlO/(mAl+mO)
> rcmO=rAlO-rcmAl
>
> pot(1)=0.
> k=0
> tet= [0.1,15,30,45,60,75,90,105,120,135,150,165,181]
> do j=1,#tet
> R=[4,4.25,4.5,4.75,5,5.25,5.5,5.75,6,6.25,6.5,6.75,7,7.25,7.5,7.75,8.0,8.25,8.5,8.75,9.0,9.25,9.5,9.75,10.0,11,12,13,14,16,18,20]
> do i=1,#R
> k=k+1
>
> xHe=R(i)*cos(tet(j))
> yHe=R(i)*sin(tet(j))
>
> geometry={Z;
>           Al,0,-rcmAl,0.0,0.0;
>           O,0,rcmO,0.0,0.0;
>           He,0,xHe,yHe,0.0;
>           }
> basis;
>   spd,Al,avdz;c;
>   spd,O,avdz;c;
>   sp,He,avdz;c;
> endbasis;
>
>  teta(k)=tet(j)
>  RR(k)=R(i)
>
> {hf;wf,23,1,1;orbital,2100.2;}
> escftot(k)=energy
>
> {ccsd(t);}
> eccsdtot(k)=energy
>
> dummy,He
> {hf;wf,21,1,1;orbital,2101.2;}
> escfmol(k)=energy
>
> {CCSD(T);occ,9,2;closed,2,0;}
> eccsdtmol(k)=energy
>
> dummy,Al,O
> {hf;wf,2,1,0;orbital,2102.2;}
> escfhe(k)=energy
>
> {CCSD(T);start,2102.2}
> eccsdtat(k)=energy
>
> pot(k)=(eccsdtot(k)-eccsdtmol(k)-eccsdtat(k))*tocm
> table,teta,RR,eccsdtot,eccsdtmol,eccsdtat,pot
> enddo;
> enddo;
> ---;
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