[molpro-user] CCSD(T) calculation

[Kirk Peterson]

Hi,

your input had a number of problems (a Z rather than X for the dummy atom, your closed directive in the ccsd(t) after the dummy, He and a start instead of orbit directive in the last ccsd(t)).  Please see the input below which now works for me.

best,

-Kirk


***,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={X;
          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

{uccsd(t);}
eccsdtot(k)=energy

dummy,He
{hf;wf,21,1,1;orbital,2101.2;}
escfmol(k)=energy

{uCCSD(T);occ,9,2;closed,8,2;}
eccsdtmol(k)=energy

dummy,Al,O
{hf;wf,2,1,0;orbital,2102.2;}
escfhe(k)=energy

{CCSD(T);orbit,2102.2}
eccsdtat(k)=energy

pot(k)=(eccsdtot(k)-eccsdtmol(k)-eccsdtat(k))*tocm
table,teta,RR,eccsdtot,eccsdtmol,eccsdtat,pot
enddo;
enddo;


> On Jun 6, 2016, at 3:01 AM, CheikhTidiane BOP <cheikhtidiane.bop at ucad.edu.sn> wrote:
> 
> Hello dear Kirk,
> 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 : Peterson, Kirk <kipeters at wsu.edu>
> Envoyé : dimanche 5 juin 2016 17:46:30
> À : CheikhTidiane BOP
> Objet : Re: TR: CCSD(T) calculation
>  
>  ccsd(t) calls the closed shell code. You have to use either rccsd(t) or uccsd(t) for open shell systems. 
> 
> Regards,  
> 
> Kirk 
> 
> Sent from my iPhone
> 
> On Jun 5, 2016, at 9:02 AM, CheikhTidiane BOP <cheikhtidiane.bop at ucad.edu.sn <mailto:cheikhtidiane.bop at ucad.edu.sn>> wrote:
> 
>> 
>> 
>> 
>> De : CheikhTidiane BOP
>> Envoyé : dimanche 5 juin 2016 15:53
>> À : Molpro-user Molpro-user
>> Objet : CCSD(T) calculation
>>  
>> 
>> 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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