[molpro-user] CCSD(T) calculation

[Grant Hill]

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;
> ---;
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user